Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=0),
 'dropout': 0.25,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1500,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 1500,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.190996
Epoch 1
Validation prc-auc = 0.482992
Epoch 2
Validation prc-auc = 0.516137
Epoch 3
Validation prc-auc = 0.469798
Epoch 4
Loss = 6.0575e-01, PNorm = 22.4105, GNorm = 3.2077, lr_0 = 6.5000e-04
Validation prc-auc = 0.464087
Epoch 5
Validation prc-auc = 0.439481
Epoch 6
Validation prc-auc = 0.438701
Epoch 7
Validation prc-auc = 0.418310
Epoch 8
Validation prc-auc = 0.425947
Epoch 9
Loss = 3.6487e-01, PNorm = 22.4940, GNorm = 2.4851, lr_0 = 9.9743e-04
Validation prc-auc = 0.422611
Epoch 10
Validation prc-auc = 0.449800
Epoch 11
Validation prc-auc = 0.479941
Epoch 12
Validation prc-auc = 0.440461
Epoch 13
Validation prc-auc = 0.440036
Epoch 14
Loss = 3.5958e-01, PNorm = 22.6131, GNorm = 2.8412, lr_0 = 9.8890e-04
Validation prc-auc = 0.446905
Epoch 15
Validation prc-auc = 0.429812
Epoch 16
Validation prc-auc = 0.382980
Epoch 17
Validation prc-auc = 0.379231
Epoch 18
Validation prc-auc = 0.392079
Epoch 19
Loss = 2.2281e-01, PNorm = 22.7299, GNorm = 1.8447, lr_0 = 9.8045e-04
Validation prc-auc = 0.408681
Epoch 20
Validation prc-auc = 0.397233
Epoch 21
Validation prc-auc = 0.387701
Epoch 22
Validation prc-auc = 0.395783
Epoch 23
Validation prc-auc = 0.388028
Epoch 24
Loss = 2.7467e-01, PNorm = 22.8448, GNorm = 2.0844, lr_0 = 9.7207e-04
Validation prc-auc = 0.375313
Epoch 25
Validation prc-auc = 0.378373
Epoch 26
Validation prc-auc = 0.392888
Epoch 27
Validation prc-auc = 0.404112
Epoch 28
Validation prc-auc = 0.406583
Epoch 29
Loss = 2.4231e-01, PNorm = 22.9580, GNorm = 2.5426, lr_0 = 9.6376e-04
Validation prc-auc = 0.409948
Epoch 30
Validation prc-auc = 0.408733
Epoch 31
Validation prc-auc = 0.403833
Epoch 32
Validation prc-auc = 0.413077
Epoch 33
Validation prc-auc = 0.403216
Epoch 34
Loss = 2.4143e-01, PNorm = 23.0676, GNorm = 3.7814, lr_0 = 9.5552e-04
Validation prc-auc = 0.388432
Epoch 35
Validation prc-auc = 0.373248
Epoch 36
Validation prc-auc = 0.375005
Epoch 37
Validation prc-auc = 0.383280
Epoch 38
Validation prc-auc = 0.374052
Epoch 39
Loss = 2.3253e-01, PNorm = 23.1778, GNorm = 2.3000, lr_0 = 9.4735e-04
Validation prc-auc = 0.358319
Epoch 40
Validation prc-auc = 0.323752
Epoch 41
Validation prc-auc = 0.320624
Epoch 42
Validation prc-auc = 0.405213
Epoch 43
Validation prc-auc = 0.399817
Epoch 44
Loss = 2.5210e-01, PNorm = 23.2876, GNorm = 2.1487, lr_0 = 9.3925e-04
Validation prc-auc = 0.358915
Epoch 45
Validation prc-auc = 0.347437
Epoch 46
Validation prc-auc = 0.350125
Epoch 47
Validation prc-auc = 0.373271
Epoch 48
Validation prc-auc = 0.400111
Epoch 49
Loss = 3.2090e-01, PNorm = 23.4008, GNorm = 2.8466, lr_0 = 9.3122e-04
Validation prc-auc = 0.406562
Epoch 50
Validation prc-auc = 0.397565
Epoch 51
Validation prc-auc = 0.400822
Epoch 52
Validation prc-auc = 0.400834
Epoch 53
Validation prc-auc = 0.377919
Epoch 54
Loss = 2.0269e-01, PNorm = 23.5071, GNorm = 1.8920, lr_0 = 9.2326e-04
Validation prc-auc = 0.361770
Epoch 55
Validation prc-auc = 0.326916
Epoch 56
Validation prc-auc = 0.310062
Epoch 57
Validation prc-auc = 0.326158
Epoch 58
Validation prc-auc = 0.352905
Epoch 59
Loss = 2.4348e-01, PNorm = 23.6178, GNorm = 2.7480, lr_0 = 9.1537e-04
Validation prc-auc = 0.340969
Epoch 60
Validation prc-auc = 0.324191
Epoch 61
Validation prc-auc = 0.329768
Epoch 62
Validation prc-auc = 0.372311
Epoch 63
Validation prc-auc = 0.389850
Epoch 64
Loss = 2.8412e-01, PNorm = 23.7277, GNorm = 4.7289, lr_0 = 9.0754e-04
Validation prc-auc = 0.386973
Epoch 65
Validation prc-auc = 0.365495
Epoch 66
Validation prc-auc = 0.330082
Epoch 67
Validation prc-auc = 0.333337
Epoch 68
Validation prc-auc = 0.347362
Epoch 69
Loss = 1.7838e-01, PNorm = 23.8388, GNorm = 2.4807, lr_0 = 8.9978e-04
Validation prc-auc = 0.334915
Epoch 70
Validation prc-auc = 0.310766
Epoch 71
Validation prc-auc = 0.256712
Epoch 72
Validation prc-auc = 0.229421
Epoch 73
Validation prc-auc = 0.254821
Epoch 74
Loss = 1.6666e-01, PNorm = 23.9575, GNorm = 1.0908, lr_0 = 8.9209e-04
Validation prc-auc = 0.285542
Epoch 75
Validation prc-auc = 0.306648
Epoch 76
Validation prc-auc = 0.375295
Epoch 77
Validation prc-auc = 0.369384
Epoch 78
Validation prc-auc = 0.344580
Epoch 79
Loss = 1.0452e-01, PNorm = 24.0635, GNorm = 1.3607, lr_0 = 8.8447e-04
Validation prc-auc = 0.349438
Epoch 80
Validation prc-auc = 0.345518
Epoch 81
Validation prc-auc = 0.369704
Epoch 82
Validation prc-auc = 0.390842
Epoch 83
Validation prc-auc = 0.385831
Epoch 84
Loss = 1.6994e-01, PNorm = 24.1667, GNorm = 1.0968, lr_0 = 8.7691e-04
Validation prc-auc = 0.381629
Epoch 85
Validation prc-auc = 0.372972
Epoch 86
Validation prc-auc = 0.366328
Epoch 87
Validation prc-auc = 0.370318
Epoch 88
Validation prc-auc = 0.389343
Epoch 89
Loss = 1.1458e-01, PNorm = 24.2577, GNorm = 0.6740, lr_0 = 8.6941e-04
Validation prc-auc = 0.395365
Epoch 90
Validation prc-auc = 0.337584
Epoch 91
Validation prc-auc = 0.340075
Epoch 92
Validation prc-auc = 0.338447
Epoch 93
Validation prc-auc = 0.330714
Epoch 94
Loss = 1.2856e-01, PNorm = 24.3344, GNorm = 1.1244, lr_0 = 8.6198e-04
Validation prc-auc = 0.328219
Epoch 95
Validation prc-auc = 0.334465
Epoch 96
Validation prc-auc = 0.342118
Epoch 97
Validation prc-auc = 0.349853
Epoch 98
Validation prc-auc = 0.333794
Epoch 99
Loss = 1.7532e-01, PNorm = 24.4166, GNorm = 1.3351, lr_0 = 8.5461e-04
Validation prc-auc = 0.321631
Epoch 100
Validation prc-auc = 0.321693
Epoch 101
Validation prc-auc = 0.377124
Epoch 102
Validation prc-auc = 0.377618
Epoch 103
Validation prc-auc = 0.396022
Epoch 104
Loss = 1.6491e-01, PNorm = 24.5075, GNorm = 1.6152, lr_0 = 8.4730e-04
Validation prc-auc = 0.395061
Epoch 105
Validation prc-auc = 0.320618
Epoch 106
Validation prc-auc = 0.310961
Epoch 107
Validation prc-auc = 0.311829
Epoch 108
Validation prc-auc = 0.310817
Epoch 109
Loss = 9.2775e-02, PNorm = 24.5865, GNorm = 0.7224, lr_0 = 8.4006e-04
Validation prc-auc = 0.326521
Epoch 110
Validation prc-auc = 0.351590
Epoch 111
Validation prc-auc = 0.352592
Epoch 112
Validation prc-auc = 0.326181
Epoch 113
Validation prc-auc = 0.325175
Epoch 114
Loss = 1.6623e-01, PNorm = 24.6637, GNorm = 1.5862, lr_0 = 8.3288e-04
Validation prc-auc = 0.320980
Epoch 115
Validation prc-auc = 0.320744
Epoch 116
Validation prc-auc = 0.322736
Epoch 117
Validation prc-auc = 0.344994
Epoch 118
Validation prc-auc = 0.349747
Epoch 119
Loss = 9.7092e-02, PNorm = 24.7406, GNorm = 0.5960, lr_0 = 8.2576e-04
Validation prc-auc = 0.353649
Epoch 120
Validation prc-auc = 0.411592
Epoch 121
Validation prc-auc = 0.381742
Epoch 122
Validation prc-auc = 0.371171
Epoch 123
Validation prc-auc = 0.367519
Epoch 124
Loss = 9.8386e-02, PNorm = 24.8178, GNorm = 0.8637, lr_0 = 8.1870e-04
Validation prc-auc = 0.362128
Epoch 125
Validation prc-auc = 0.372435
Epoch 126
Validation prc-auc = 0.381892
Epoch 127
Validation prc-auc = 0.371814
Epoch 128
Validation prc-auc = 0.364930
Epoch 129
Loss = 1.1651e-01, PNorm = 24.9044, GNorm = 1.9782, lr_0 = 8.1170e-04
Validation prc-auc = 0.379241
Epoch 130
Validation prc-auc = 0.392422
Epoch 131
Validation prc-auc = 0.344595
Epoch 132
Validation prc-auc = 0.345778
Epoch 133
Validation prc-auc = 0.345645
Epoch 134
Loss = 5.0136e-02, PNorm = 24.9849, GNorm = 0.7395, lr_0 = 8.0476e-04
Validation prc-auc = 0.344839
Epoch 135
Validation prc-auc = 0.334808
Epoch 136
Validation prc-auc = 0.340754
Epoch 137
Validation prc-auc = 0.346661
Epoch 138
Validation prc-auc = 0.378524
Epoch 139
Loss = 8.1522e-02, PNorm = 25.0570, GNorm = 1.3536, lr_0 = 7.9788e-04
Validation prc-auc = 0.380453
Epoch 140
Validation prc-auc = 0.380609
Epoch 141
Validation prc-auc = 0.375369
Epoch 142
Validation prc-auc = 0.364609
Epoch 143
Validation prc-auc = 0.342602
Epoch 144
Loss = 9.4614e-02, PNorm = 25.1300, GNorm = 1.0892, lr_0 = 7.9106e-04
Validation prc-auc = 0.334216
Epoch 145
Validation prc-auc = 0.325842
Epoch 146
Validation prc-auc = 0.300797
Epoch 147
Validation prc-auc = 0.304312
Epoch 148
Validation prc-auc = 0.316427
Epoch 149
Loss = 8.2393e-02, PNorm = 25.2065, GNorm = 1.5428, lr_0 = 7.8430e-04
Validation prc-auc = 0.369491
Epoch 150
Validation prc-auc = 0.371977
Epoch 151
Validation prc-auc = 0.374227
Epoch 152
Validation prc-auc = 0.369431
Epoch 153
Validation prc-auc = 0.375425
Epoch 154
Loss = 1.4388e-01, PNorm = 25.2760, GNorm = 1.7760, lr_0 = 7.7759e-04
Validation prc-auc = 0.391200
Epoch 155
Validation prc-auc = 0.354052
Epoch 156
Validation prc-auc = 0.337337
Epoch 157
Validation prc-auc = 0.329527
Epoch 158
Validation prc-auc = 0.312329
Epoch 159
Loss = 1.0105e-01, PNorm = 25.3485, GNorm = 1.0978, lr_0 = 7.7095e-04
Validation prc-auc = 0.330531
Epoch 160
Validation prc-auc = 0.346715
Epoch 161
Validation prc-auc = 0.366391
Epoch 162
Validation prc-auc = 0.371649
Epoch 163
Validation prc-auc = 0.367245
Epoch 164
Loss = 1.3907e-01, PNorm = 25.4220, GNorm = 0.8981, lr_0 = 7.6436e-04
Validation prc-auc = 0.351430
Epoch 165
Validation prc-auc = 0.308738
Epoch 166
Validation prc-auc = 0.296660
Epoch 167
Validation prc-auc = 0.289684
Epoch 168
Validation prc-auc = 0.289004
Epoch 169
Loss = 6.2508e-02, PNorm = 25.4974, GNorm = 0.7521, lr_0 = 7.5782e-04
Validation prc-auc = 0.305937
Epoch 170
Validation prc-auc = 0.308975
Epoch 171
Validation prc-auc = 0.298583
Epoch 172
Validation prc-auc = 0.351092
Epoch 173
Validation prc-auc = 0.362045
Epoch 174
Loss = 1.7514e-01, PNorm = 25.5752, GNorm = 1.0611, lr_0 = 7.5134e-04
Validation prc-auc = 0.374211
Epoch 175
Validation prc-auc = 0.385624
Epoch 176
Validation prc-auc = 0.408570
Epoch 177
Validation prc-auc = 0.412600
Epoch 178
Validation prc-auc = 0.412405
Epoch 179
Loss = 1.5768e-01, PNorm = 25.6537, GNorm = 1.8496, lr_0 = 7.4492e-04
Validation prc-auc = 0.412048
Epoch 180
Validation prc-auc = 0.407283
Epoch 181
Validation prc-auc = 0.402310
Epoch 182
Validation prc-auc = 0.389960
Epoch 183
Validation prc-auc = 0.409479
Epoch 184
Loss = 8.2577e-02, PNorm = 25.7239, GNorm = 1.2524, lr_0 = 7.3855e-04
Validation prc-auc = 0.389906
Epoch 185
Validation prc-auc = 0.367847
Epoch 186
Validation prc-auc = 0.372981
Epoch 187
Validation prc-auc = 0.357440
Epoch 188
Validation prc-auc = 0.315895
Epoch 189
Loss = 7.0114e-02, PNorm = 25.7879, GNorm = 1.4728, lr_0 = 7.3224e-04
Validation prc-auc = 0.317748
Epoch 190
Validation prc-auc = 0.373602
Epoch 191
Validation prc-auc = 0.383590
Epoch 192
Validation prc-auc = 0.394742
Epoch 193
Validation prc-auc = 0.413487
Epoch 194
Loss = 8.1924e-02, PNorm = 25.8490, GNorm = 0.7930, lr_0 = 7.2598e-04
Validation prc-auc = 0.413743
Epoch 195
Validation prc-auc = 0.333594
Epoch 196
Validation prc-auc = 0.346891
Epoch 197
Validation prc-auc = 0.341324
Epoch 198
Validation prc-auc = 0.392510
Epoch 199
Loss = 7.5492e-02, PNorm = 25.9112, GNorm = 0.8068, lr_0 = 7.1977e-04
Validation prc-auc = 0.408106
Epoch 200
Validation prc-auc = 0.399432
Epoch 201
Validation prc-auc = 0.338900
Epoch 202
Validation prc-auc = 0.335829
Epoch 203
Validation prc-auc = 0.328370
Epoch 204
Loss = 3.6648e-02, PNorm = 25.9831, GNorm = 0.5137, lr_0 = 7.1362e-04
Validation prc-auc = 0.330607
Epoch 205
Validation prc-auc = 0.326020
Epoch 206
Validation prc-auc = 0.325902
Epoch 207
Validation prc-auc = 0.378081
Epoch 208
Validation prc-auc = 0.332299
Epoch 209
Loss = 5.4694e-02, PNorm = 26.0508, GNorm = 0.9054, lr_0 = 7.0752e-04
Validation prc-auc = 0.347565
Epoch 210
Validation prc-auc = 0.351070
Epoch 211
Validation prc-auc = 0.349778
Epoch 212
Validation prc-auc = 0.332764
Epoch 213
Validation prc-auc = 0.324434
Epoch 214
Loss = 1.0595e-01, PNorm = 26.1183, GNorm = 0.9372, lr_0 = 7.0147e-04
Validation prc-auc = 0.326716
Epoch 215
Validation prc-auc = 0.329140
Epoch 216
Validation prc-auc = 0.327997
Epoch 217
Validation prc-auc = 0.325547
Epoch 218
Validation prc-auc = 0.332792
Epoch 219
Loss = 3.1123e-02, PNorm = 26.1836, GNorm = 0.2768, lr_0 = 6.9548e-04
Validation prc-auc = 0.383080
Epoch 220
Validation prc-auc = 0.386371
Epoch 221
Validation prc-auc = 0.386136
Epoch 222
Validation prc-auc = 0.398853
Epoch 223
Validation prc-auc = 0.392816
Epoch 224
Loss = 3.3964e-02, PNorm = 26.2400, GNorm = 0.6646, lr_0 = 6.8953e-04
Validation prc-auc = 0.393719
Epoch 225
Validation prc-auc = 0.390600
Epoch 226
Validation prc-auc = 0.388934
Epoch 227
Validation prc-auc = 0.340987
Epoch 228
Validation prc-auc = 0.337637
Epoch 229
Loss = 8.7076e-02, PNorm = 26.2950, GNorm = 0.8340, lr_0 = 6.8364e-04
Validation prc-auc = 0.338716
Epoch 230
Validation prc-auc = 0.340700
Epoch 231
Validation prc-auc = 0.337198
Epoch 232
Validation prc-auc = 0.326399
Epoch 233
Validation prc-auc = 0.327143
Epoch 234
Loss = 6.6842e-02, PNorm = 26.3468, GNorm = 1.0181, lr_0 = 6.7779e-04
Validation prc-auc = 0.324325
Epoch 235
Validation prc-auc = 0.373008
Epoch 236
Validation prc-auc = 0.376301
Epoch 237
Validation prc-auc = 0.382434
Epoch 238
Validation prc-auc = 0.383450
Epoch 239
Loss = 8.1806e-02, PNorm = 26.3990, GNorm = 2.6010, lr_0 = 6.7200e-04
Validation prc-auc = 0.383987
Epoch 240
Validation prc-auc = 0.376521
Epoch 241
Validation prc-auc = 0.372440
Epoch 242
Validation prc-auc = 0.371344
Epoch 243
Validation prc-auc = 0.362287
Epoch 244
Loss = 9.7781e-02, PNorm = 26.4565, GNorm = 2.4411, lr_0 = 6.6625e-04
Validation prc-auc = 0.364785
Epoch 245
Validation prc-auc = 0.332829
Epoch 246
Validation prc-auc = 0.342828
Epoch 247
Validation prc-auc = 0.339501
Epoch 248
Validation prc-auc = 0.339115
Epoch 249
Loss = 4.9417e-02, PNorm = 26.5089, GNorm = 0.5432, lr_0 = 6.6056e-04
Validation prc-auc = 0.318207
Epoch 250
Validation prc-auc = 0.294720
Epoch 251
Validation prc-auc = 0.294137
Epoch 252
Validation prc-auc = 0.299503
Epoch 253
Validation prc-auc = 0.302580
Epoch 254
Loss = 4.4160e-02, PNorm = 26.5623, GNorm = 0.2870, lr_0 = 6.5491e-04
Validation prc-auc = 0.308384
Epoch 255
Validation prc-auc = 0.306980
Epoch 256
Validation prc-auc = 0.305226
Epoch 257
Validation prc-auc = 0.303710
Epoch 258
Validation prc-auc = 0.303783
Epoch 259
Loss = 3.6272e-02, PNorm = 26.6118, GNorm = 0.4868, lr_0 = 6.4931e-04
Validation prc-auc = 0.304538
Epoch 260
Validation prc-auc = 0.301780
Epoch 261
Validation prc-auc = 0.303446
Epoch 262
Validation prc-auc = 0.305502
Epoch 263
Validation prc-auc = 0.304597
Epoch 264
Loss = 7.9788e-02, PNorm = 26.6570, GNorm = 0.8173, lr_0 = 6.4376e-04
Validation prc-auc = 0.311726
Epoch 265
Validation prc-auc = 0.322933
Epoch 266
Validation prc-auc = 0.326583
Epoch 267
Validation prc-auc = 0.331824
Epoch 268
Validation prc-auc = 0.345914
Epoch 269
Loss = 6.7637e-02, PNorm = 26.7021, GNorm = 0.7868, lr_0 = 6.3826e-04
Validation prc-auc = 0.347260
Epoch 270
Validation prc-auc = 0.348548
Epoch 271
Validation prc-auc = 0.334485
Epoch 272
Validation prc-auc = 0.323998
Epoch 273
Validation prc-auc = 0.324316
Epoch 274
Loss = 4.9613e-02, PNorm = 26.7496, GNorm = 0.6445, lr_0 = 6.3280e-04
Validation prc-auc = 0.318718
Epoch 275
Validation prc-auc = 0.317294
Epoch 276
Validation prc-auc = 0.314931
Epoch 277
Validation prc-auc = 0.314266
Epoch 278
Validation prc-auc = 0.315912
Epoch 279
Loss = 7.9983e-02, PNorm = 26.8073, GNorm = 1.3845, lr_0 = 6.2739e-04
Validation prc-auc = 0.316478
Epoch 280
Validation prc-auc = 0.311418
Epoch 281
Validation prc-auc = 0.310791
Epoch 282
Validation prc-auc = 0.362465
Epoch 283
Validation prc-auc = 0.362510
Epoch 284
Loss = 8.0698e-02, PNorm = 26.8618, GNorm = 1.2881, lr_0 = 6.2203e-04
Validation prc-auc = 0.362949
Epoch 285
Validation prc-auc = 0.374111
Epoch 286
Validation prc-auc = 0.336800
Epoch 287
Validation prc-auc = 0.335534
Epoch 288
Validation prc-auc = 0.350425
Epoch 289
Loss = 3.8428e-02, PNorm = 26.9161, GNorm = 0.6970, lr_0 = 6.1671e-04
Validation prc-auc = 0.344826
Epoch 290
Validation prc-auc = 0.334404
Epoch 291
Validation prc-auc = 0.335860
Epoch 292
Validation prc-auc = 0.339381
Epoch 293
Validation prc-auc = 0.333705
Epoch 294
Loss = 6.5821e-02, PNorm = 26.9679, GNorm = 0.3869, lr_0 = 6.1144e-04
Validation prc-auc = 0.340146
Epoch 295
Validation prc-auc = 0.341473
Epoch 296
Validation prc-auc = 0.348292
Epoch 297
Validation prc-auc = 0.352310
Epoch 298
Validation prc-auc = 0.350538
Epoch 299
Loss = 6.4779e-02, PNorm = 27.0224, GNorm = 0.3006, lr_0 = 6.0621e-04
Validation prc-auc = 0.345529
Model 0 best validation prc-auc = 0.516137 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534180
Ensemble test prc-auc = 0.534180
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.164075
Epoch 1
Validation prc-auc = 0.454187
Epoch 2
Validation prc-auc = 0.526312
Epoch 3
Validation prc-auc = 0.456319
Epoch 4
Loss = 5.4291e-01, PNorm = 22.4092, GNorm = 2.6161, lr_0 = 6.5000e-04
Validation prc-auc = 0.455141
Epoch 5
Validation prc-auc = 0.446467
Epoch 6
Validation prc-auc = 0.444723
Epoch 7
Validation prc-auc = 0.440384
Epoch 8
Validation prc-auc = 0.432536
Epoch 9
Loss = 4.9234e-01, PNorm = 22.4894, GNorm = 4.1620, lr_0 = 9.9743e-04
Validation prc-auc = 0.416507
Epoch 10
Validation prc-auc = 0.432514
Epoch 11
Validation prc-auc = 0.453820
Epoch 12
Validation prc-auc = 0.468947
Epoch 13
Validation prc-auc = 0.465719
Epoch 14
Loss = 4.0867e-01, PNorm = 22.6042, GNorm = 2.3259, lr_0 = 9.8890e-04
Validation prc-auc = 0.441021
Epoch 15
Validation prc-auc = 0.417836
Epoch 16
Validation prc-auc = 0.394566
Epoch 17
Validation prc-auc = 0.389365
Epoch 18
Validation prc-auc = 0.377972
Epoch 19
Loss = 3.4501e-01, PNorm = 22.7211, GNorm = 3.7645, lr_0 = 9.8045e-04
Validation prc-auc = 0.374611
Epoch 20
Validation prc-auc = 0.368951
Epoch 21
Validation prc-auc = 0.382319
Epoch 22
Validation prc-auc = 0.417549
Epoch 23
Validation prc-auc = 0.440137
Epoch 24
Loss = 2.6937e-01, PNorm = 22.8357, GNorm = 1.8777, lr_0 = 9.7207e-04
Validation prc-auc = 0.430225
Epoch 25
Validation prc-auc = 0.433575
Epoch 26
Validation prc-auc = 0.422170
Epoch 27
Validation prc-auc = 0.403068
Epoch 28
Validation prc-auc = 0.377623
Epoch 29
Loss = 2.2625e-01, PNorm = 22.9442, GNorm = 1.9421, lr_0 = 9.6376e-04
Validation prc-auc = 0.377663
Epoch 30
Validation prc-auc = 0.391357
Epoch 31
Validation prc-auc = 0.370657
Epoch 32
Validation prc-auc = 0.374978
Epoch 33
Validation prc-auc = 0.382388
Epoch 34
Loss = 2.3730e-01, PNorm = 23.0523, GNorm = 1.7053, lr_0 = 9.5552e-04
Validation prc-auc = 0.357884
Epoch 35
Validation prc-auc = 0.399475
Epoch 36
Validation prc-auc = 0.409446
Epoch 37
Validation prc-auc = 0.408684
Epoch 38
Validation prc-auc = 0.463633
Epoch 39
Loss = 3.4105e-01, PNorm = 23.1573, GNorm = 1.9876, lr_0 = 9.4735e-04
Validation prc-auc = 0.448138
Epoch 40
Validation prc-auc = 0.431433
Epoch 41
Validation prc-auc = 0.399420
Epoch 42
Validation prc-auc = 0.332315
Epoch 43
Validation prc-auc = 0.293543
Epoch 44
Loss = 2.8275e-01, PNorm = 23.2688, GNorm = 1.7264, lr_0 = 9.3925e-04
Validation prc-auc = 0.309714
Epoch 45
Validation prc-auc = 0.335943
Epoch 46
Validation prc-auc = 0.345400
Epoch 47
Validation prc-auc = 0.362299
Epoch 48
Validation prc-auc = 0.388245
Epoch 49
Loss = 2.1167e-01, PNorm = 23.3870, GNorm = 1.7616, lr_0 = 9.3122e-04
Validation prc-auc = 0.375626
Epoch 50
Validation prc-auc = 0.362671
Epoch 51
Validation prc-auc = 0.367768
Epoch 52
Validation prc-auc = 0.366674
Epoch 53
Validation prc-auc = 0.363868
Epoch 54
Loss = 2.7848e-01, PNorm = 23.4970, GNorm = 2.4948, lr_0 = 9.2326e-04
Validation prc-auc = 0.360182
Epoch 55
Validation prc-auc = 0.364874
Epoch 56
Validation prc-auc = 0.354901
Epoch 57
Validation prc-auc = 0.353760
Epoch 58
Validation prc-auc = 0.350941
Epoch 59
Loss = 1.4178e-01, PNorm = 23.6029, GNorm = 1.7684, lr_0 = 9.1537e-04
Validation prc-auc = 0.351138
Epoch 60
Validation prc-auc = 0.361642
Epoch 61
Validation prc-auc = 0.376619
Epoch 62
Validation prc-auc = 0.383640
Epoch 63
Validation prc-auc = 0.388307
Epoch 64
Loss = 1.8639e-01, PNorm = 23.6985, GNorm = 1.6993, lr_0 = 9.0754e-04
Validation prc-auc = 0.383333
Epoch 65
Validation prc-auc = 0.370560
Epoch 66
Validation prc-auc = 0.346435
Epoch 67
Validation prc-auc = 0.341218
Epoch 68
Validation prc-auc = 0.362620
Epoch 69
Loss = 1.2705e-01, PNorm = 23.7922, GNorm = 1.1632, lr_0 = 8.9978e-04
Validation prc-auc = 0.380016
Epoch 70
Validation prc-auc = 0.382981
Epoch 71
Validation prc-auc = 0.416957
Epoch 72
Validation prc-auc = 0.401847
Epoch 73
Validation prc-auc = 0.392892
Epoch 74
Loss = 1.9096e-01, PNorm = 23.8878, GNorm = 2.0635, lr_0 = 8.9209e-04
Validation prc-auc = 0.393091
Epoch 75
Validation prc-auc = 0.366203
Epoch 76
Validation prc-auc = 0.378124
Epoch 77
Validation prc-auc = 0.379896
Epoch 78
Validation prc-auc = 0.354865
Epoch 79
Loss = 1.1905e-01, PNorm = 23.9887, GNorm = 0.7679, lr_0 = 8.8447e-04
Validation prc-auc = 0.345307
Epoch 80
Validation prc-auc = 0.342684
Epoch 81
Validation prc-auc = 0.378720
Epoch 82
Validation prc-auc = 0.383886
Epoch 83
Validation prc-auc = 0.368094
Epoch 84
Loss = 1.4909e-01, PNorm = 24.1069, GNorm = 1.8297, lr_0 = 8.7691e-04
Validation prc-auc = 0.358248
Epoch 85
Validation prc-auc = 0.341873
Epoch 86
Validation prc-auc = 0.362838
Epoch 87
Validation prc-auc = 0.355054
Epoch 88
Validation prc-auc = 0.353745
Epoch 89
Loss = 1.2014e-01, PNorm = 24.2255, GNorm = 1.2850, lr_0 = 8.6941e-04
Validation prc-auc = 0.342194
Epoch 90
Validation prc-auc = 0.342661
Epoch 91
Validation prc-auc = 0.343701
Epoch 92
Validation prc-auc = 0.346858
Epoch 93
Validation prc-auc = 0.346277
Epoch 94
Loss = 1.9825e-01, PNorm = 24.3289, GNorm = 1.4550, lr_0 = 8.6198e-04
Validation prc-auc = 0.350415
Epoch 95
Validation prc-auc = 0.331265
Epoch 96
Validation prc-auc = 0.332475
Epoch 97
Validation prc-auc = 0.337688
Epoch 98
Validation prc-auc = 0.334730
Epoch 99
Loss = 1.4185e-01, PNorm = 24.4286, GNorm = 1.1875, lr_0 = 8.5461e-04
Validation prc-auc = 0.329464
Epoch 100
Validation prc-auc = 0.319803
Epoch 101
Validation prc-auc = 0.302543
Epoch 102
Validation prc-auc = 0.302855
Epoch 103
Validation prc-auc = 0.305919
Epoch 104
Loss = 1.1163e-01, PNorm = 24.5249, GNorm = 0.7089, lr_0 = 8.4730e-04
Validation prc-auc = 0.332501
Epoch 105
Validation prc-auc = 0.341646
Epoch 106
Validation prc-auc = 0.343392
Epoch 107
Validation prc-auc = 0.342700
Epoch 108
Validation prc-auc = 0.313390
Epoch 109
Loss = 1.4820e-01, PNorm = 24.6158, GNorm = 2.2980, lr_0 = 8.4006e-04
Validation prc-auc = 0.321957
Epoch 110
Validation prc-auc = 0.353007
Epoch 111
Validation prc-auc = 0.379644
Epoch 112
Validation prc-auc = 0.373517
Epoch 113
Validation prc-auc = 0.346659
Epoch 114
Loss = 8.9143e-02, PNorm = 24.7093, GNorm = 0.6029, lr_0 = 8.3288e-04
Validation prc-auc = 0.337665
Epoch 115
Validation prc-auc = 0.339454
Epoch 116
Validation prc-auc = 0.339525
Epoch 117
Validation prc-auc = 0.339314
Epoch 118
Validation prc-auc = 0.338849
Epoch 119
Loss = 9.0953e-02, PNorm = 24.8011, GNorm = 0.8527, lr_0 = 8.2576e-04
Validation prc-auc = 0.328518
Epoch 120
Validation prc-auc = 0.324275
Epoch 121
Validation prc-auc = 0.320981
Epoch 122
Validation prc-auc = 0.371068
Epoch 123
Validation prc-auc = 0.364529
Epoch 124
Loss = 2.2031e-01, PNorm = 24.8871, GNorm = 1.7952, lr_0 = 8.1870e-04
Validation prc-auc = 0.361702
Epoch 125
Validation prc-auc = 0.393976
Epoch 126
Validation prc-auc = 0.396350
Epoch 127
Validation prc-auc = 0.400599
Epoch 128
Validation prc-auc = 0.400568
Epoch 129
Loss = 1.0082e-01, PNorm = 24.9785, GNorm = 1.4950, lr_0 = 8.1170e-04
Validation prc-auc = 0.401141
Epoch 130
Validation prc-auc = 0.408862
Epoch 131
Validation prc-auc = 0.411717
Epoch 132
Validation prc-auc = 0.415190
Epoch 133
Validation prc-auc = 0.422407
Epoch 134
Loss = 8.0227e-02, PNorm = 25.0643, GNorm = 0.7965, lr_0 = 8.0476e-04
Validation prc-auc = 0.342815
Epoch 135
Validation prc-auc = 0.342679
Epoch 136
Validation prc-auc = 0.347801
Epoch 137
Validation prc-auc = 0.351086
Epoch 138
Validation prc-auc = 0.418133
Epoch 139
Loss = 7.1567e-02, PNorm = 25.1502, GNorm = 0.4409, lr_0 = 7.9788e-04
Validation prc-auc = 0.422511
Epoch 140
Validation prc-auc = 0.418881
Epoch 141
Validation prc-auc = 0.418102
Epoch 142
Validation prc-auc = 0.412448
Epoch 143
Validation prc-auc = 0.409260
Epoch 144
Loss = 7.1862e-02, PNorm = 25.2428, GNorm = 1.2087, lr_0 = 7.9106e-04
Validation prc-auc = 0.408477
Epoch 145
Validation prc-auc = 0.409978
Epoch 146
Validation prc-auc = 0.412039
Epoch 147
Validation prc-auc = 0.360406
Epoch 148
Validation prc-auc = 0.362683
Epoch 149
Loss = 1.1391e-01, PNorm = 25.3291, GNorm = 1.7867, lr_0 = 7.8430e-04
Validation prc-auc = 0.366368
Epoch 150
Validation prc-auc = 0.366198
Epoch 151
Validation prc-auc = 0.366882
Epoch 152
Validation prc-auc = 0.362830
Epoch 153
Validation prc-auc = 0.351252
Epoch 154
Loss = 6.5665e-02, PNorm = 25.4057, GNorm = 0.8030, lr_0 = 7.7759e-04
Validation prc-auc = 0.351179
Epoch 155
Validation prc-auc = 0.346857
Epoch 156
Validation prc-auc = 0.342905
Epoch 157
Validation prc-auc = 0.342662
Epoch 158
Validation prc-auc = 0.344732
Epoch 159
Loss = 7.5798e-02, PNorm = 25.4753, GNorm = 1.0897, lr_0 = 7.7095e-04
Validation prc-auc = 0.397575
Epoch 160
Validation prc-auc = 0.397570
Epoch 161
Validation prc-auc = 0.404593
Epoch 162
Validation prc-auc = 0.396217
Epoch 163
Validation prc-auc = 0.395404
Epoch 164
Loss = 1.1896e-01, PNorm = 25.5511, GNorm = 1.6719, lr_0 = 7.6436e-04
Validation prc-auc = 0.386200
Epoch 165
Validation prc-auc = 0.396154
Epoch 166
Validation prc-auc = 0.393541
Epoch 167
Validation prc-auc = 0.345245
Epoch 168
Validation prc-auc = 0.342655
Epoch 169
Loss = 1.0145e-01, PNorm = 25.6244, GNorm = 0.5152, lr_0 = 7.5782e-04
Validation prc-auc = 0.345389
Epoch 170
Validation prc-auc = 0.345833
Epoch 171
Validation prc-auc = 0.361802
Epoch 172
Validation prc-auc = 0.361170
Epoch 173
Validation prc-auc = 0.364266
Epoch 174
Loss = 1.0313e-01, PNorm = 25.6926, GNorm = 1.5119, lr_0 = 7.5134e-04
Validation prc-auc = 0.358890
Epoch 175
Validation prc-auc = 0.342870
Epoch 176
Validation prc-auc = 0.343788
Epoch 177
Validation prc-auc = 0.352879
Epoch 178
Validation prc-auc = 0.360234
Epoch 179
Loss = 7.1540e-02, PNorm = 25.7653, GNorm = 1.0888, lr_0 = 7.4492e-04
Validation prc-auc = 0.349733
Epoch 180
Validation prc-auc = 0.366397
Epoch 181
Validation prc-auc = 0.407175
Epoch 182
Validation prc-auc = 0.408360
Epoch 183
Validation prc-auc = 0.417577
Epoch 184
Loss = 8.0994e-02, PNorm = 25.8448, GNorm = 0.8567, lr_0 = 7.3855e-04
Validation prc-auc = 0.425247
Epoch 185
Validation prc-auc = 0.420455
Epoch 186
Validation prc-auc = 0.433562
Epoch 187
Validation prc-auc = 0.430065
Epoch 188
Validation prc-auc = 0.418928
Epoch 189
Loss = 9.3992e-02, PNorm = 25.9179, GNorm = 0.9989, lr_0 = 7.3224e-04
Validation prc-auc = 0.380387
Epoch 190
Validation prc-auc = 0.394478
Epoch 191
Validation prc-auc = 0.347593
Epoch 192
Validation prc-auc = 0.344295
Epoch 193
Validation prc-auc = 0.342481
Epoch 194
Loss = 8.8712e-02, PNorm = 25.9917, GNorm = 1.9102, lr_0 = 7.2598e-04
Validation prc-auc = 0.340512
Epoch 195
Validation prc-auc = 0.330834
Epoch 196
Validation prc-auc = 0.330773
Epoch 197
Validation prc-auc = 0.329339
Epoch 198
Validation prc-auc = 0.333438
Epoch 199
Loss = 4.9060e-02, PNorm = 26.0620, GNorm = 1.4474, lr_0 = 7.1977e-04
Validation prc-auc = 0.331664
Epoch 200
Validation prc-auc = 0.343335
Epoch 201
Validation prc-auc = 0.390209
Epoch 202
Validation prc-auc = 0.401654
Epoch 203
Validation prc-auc = 0.407002
Epoch 204
Loss = 6.8623e-02, PNorm = 26.1268, GNorm = 1.3862, lr_0 = 7.1362e-04
Validation prc-auc = 0.448126
Epoch 205
Validation prc-auc = 0.454091
Epoch 206
Validation prc-auc = 0.443043
Epoch 207
Validation prc-auc = 0.467351
Epoch 208
Validation prc-auc = 0.447516
Epoch 209
Loss = 5.9535e-02, PNorm = 26.1834, GNorm = 0.7404, lr_0 = 7.0752e-04
Validation prc-auc = 0.447405
Epoch 210
Validation prc-auc = 0.416855
Epoch 211
Validation prc-auc = 0.420781
Epoch 212
Validation prc-auc = 0.373107
Epoch 213
Validation prc-auc = 0.371356
Epoch 214
Loss = 3.5982e-02, PNorm = 26.2383, GNorm = 0.3181, lr_0 = 7.0147e-04
Validation prc-auc = 0.356132
Epoch 215
Validation prc-auc = 0.346080
Epoch 216
Validation prc-auc = 0.352557
Epoch 217
Validation prc-auc = 0.351841
Epoch 218
Validation prc-auc = 0.370581
Epoch 219
Loss = 6.1242e-02, PNorm = 26.2954, GNorm = 1.5840, lr_0 = 6.9548e-04
Validation prc-auc = 0.361808
Epoch 220
Validation prc-auc = 0.366531
Epoch 221
Validation prc-auc = 0.371313
Epoch 222
Validation prc-auc = 0.373506
Epoch 223
Validation prc-auc = 0.379199
Epoch 224
Loss = 1.1639e-01, PNorm = 26.3611, GNorm = 1.6517, lr_0 = 6.8953e-04
Validation prc-auc = 0.369056
Epoch 225
Validation prc-auc = 0.383105
Epoch 226
Validation prc-auc = 0.384284
Epoch 227
Validation prc-auc = 0.387270
Epoch 228
Validation prc-auc = 0.398515
Epoch 229
Loss = 5.8692e-02, PNorm = 26.4238, GNorm = 0.4907, lr_0 = 6.8364e-04
Validation prc-auc = 0.402132
Epoch 230
Validation prc-auc = 0.446578
Epoch 231
Validation prc-auc = 0.394990
Epoch 232
Validation prc-auc = 0.389767
Epoch 233
Validation prc-auc = 0.435848
Epoch 234
Loss = 3.4925e-02, PNorm = 26.4891, GNorm = 0.5166, lr_0 = 6.7779e-04
Validation prc-auc = 0.438570
Epoch 235
Validation prc-auc = 0.391265
Epoch 236
Validation prc-auc = 0.405555
Epoch 237
Validation prc-auc = 0.409845
Epoch 238
Validation prc-auc = 0.395083
Epoch 239
Loss = 1.0769e-01, PNorm = 26.5513, GNorm = 1.4264, lr_0 = 6.7200e-04
Validation prc-auc = 0.395664
Epoch 240
Validation prc-auc = 0.358903
Epoch 241
Validation prc-auc = 0.333083
Epoch 242
Validation prc-auc = 0.359534
Epoch 243
Validation prc-auc = 0.384544
Epoch 244
Loss = 9.8318e-02, PNorm = 26.6168, GNorm = 0.9645, lr_0 = 6.6625e-04
Validation prc-auc = 0.391300
Epoch 245
Validation prc-auc = 0.397701
Epoch 246
Validation prc-auc = 0.392001
Epoch 247
Validation prc-auc = 0.368141
Epoch 248
Validation prc-auc = 0.345900
Epoch 249
Loss = 2.1451e-01, PNorm = 26.6867, GNorm = 2.2500, lr_0 = 6.6056e-04
Validation prc-auc = 0.392893
Epoch 250
Validation prc-auc = 0.363566
Epoch 251
Validation prc-auc = 0.386022
Epoch 252
Validation prc-auc = 0.386507
Epoch 253
Validation prc-auc = 0.379703
Epoch 254
Loss = 4.4333e-02, PNorm = 26.7516, GNorm = 0.9977, lr_0 = 6.5491e-04
Validation prc-auc = 0.359608
Epoch 255
Validation prc-auc = 0.348128
Epoch 256
Validation prc-auc = 0.344587
Epoch 257
Validation prc-auc = 0.344488
Epoch 258
Validation prc-auc = 0.344110
Epoch 259
Loss = 5.8758e-02, PNorm = 26.8023, GNorm = 1.1361, lr_0 = 6.4931e-04
Validation prc-auc = 0.353700
Epoch 260
Validation prc-auc = 0.357366
Epoch 261
Validation prc-auc = 0.367316
Epoch 262
Validation prc-auc = 0.358605
Epoch 263
Validation prc-auc = 0.366708
Epoch 264
Loss = 6.0953e-02, PNorm = 26.8561, GNorm = 0.2668, lr_0 = 6.4376e-04
Validation prc-auc = 0.333719
Epoch 265
Validation prc-auc = 0.319618
Epoch 266
Validation prc-auc = 0.311209
Epoch 267
Validation prc-auc = 0.318346
Epoch 268
Validation prc-auc = 0.317720
Epoch 269
Loss = 7.9533e-02, PNorm = 26.9172, GNorm = 1.0555, lr_0 = 6.3826e-04
Validation prc-auc = 0.334561
Epoch 270
Validation prc-auc = 0.375322
Epoch 271
Validation prc-auc = 0.378670
Epoch 272
Validation prc-auc = 0.367900
Epoch 273
Validation prc-auc = 0.362564
Epoch 274
Loss = 5.4534e-02, PNorm = 26.9829, GNorm = 0.5461, lr_0 = 6.3280e-04
Validation prc-auc = 0.404504
Epoch 275
Validation prc-auc = 0.391238
Epoch 276
Validation prc-auc = 0.388166
Epoch 277
Validation prc-auc = 0.399522
Epoch 278
Validation prc-auc = 0.407899
Epoch 279
Loss = 3.3340e-02, PNorm = 27.0457, GNorm = 0.3021, lr_0 = 6.2739e-04
Validation prc-auc = 0.427411
Epoch 280
Validation prc-auc = 0.440788
Epoch 281
Validation prc-auc = 0.443085
Epoch 282
Validation prc-auc = 0.433562
Epoch 283
Validation prc-auc = 0.426639
Epoch 284
Loss = 6.3999e-02, PNorm = 27.1017, GNorm = 1.0558, lr_0 = 6.2203e-04
Validation prc-auc = 0.418136
Epoch 285
Validation prc-auc = 0.418119
Epoch 286
Validation prc-auc = 0.413132
Epoch 287
Validation prc-auc = 0.440396
Epoch 288
Validation prc-auc = 0.440335
Epoch 289
Loss = 1.1961e-01, PNorm = 27.1531, GNorm = 0.6568, lr_0 = 6.1671e-04
Validation prc-auc = 0.438908
Epoch 290
Validation prc-auc = 0.449078
Epoch 291
Validation prc-auc = 0.451403
Epoch 292
Validation prc-auc = 0.456482
Epoch 293
Validation prc-auc = 0.451461
Epoch 294
Loss = 5.0201e-02, PNorm = 27.2038, GNorm = 0.6565, lr_0 = 6.1144e-04
Validation prc-auc = 0.441361
Epoch 295
Validation prc-auc = 0.440550
Epoch 296
Validation prc-auc = 0.446702
Epoch 297
Validation prc-auc = 0.439490
Epoch 298
Validation prc-auc = 0.432965
Epoch 299
Loss = 4.4454e-02, PNorm = 27.2484, GNorm = 1.1187, lr_0 = 6.0621e-04
Validation prc-auc = 0.435909
Model 0 best validation prc-auc = 0.526312 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.513363
Ensemble test prc-auc = 0.513363
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.244506
Epoch 1
Validation prc-auc = 0.486199
Epoch 2
Validation prc-auc = 0.487110
Epoch 3
Validation prc-auc = 0.422554
Epoch 4
Loss = 6.9184e-01, PNorm = 22.4096, GNorm = 3.6899, lr_0 = 6.5000e-04
Validation prc-auc = 0.414813
Epoch 5
Validation prc-auc = 0.448870
Epoch 6
Validation prc-auc = 0.448942
Epoch 7
Validation prc-auc = 0.427333
Epoch 8
Validation prc-auc = 0.425113
Epoch 9
Loss = 4.1714e-01, PNorm = 22.4879, GNorm = 2.6702, lr_0 = 9.9743e-04
Validation prc-auc = 0.433957
Epoch 10
Validation prc-auc = 0.443129
Epoch 11
Validation prc-auc = 0.484178
Epoch 12
Validation prc-auc = 0.444188
Epoch 13
Validation prc-auc = 0.435194
Epoch 14
Loss = 3.7070e-01, PNorm = 22.6065, GNorm = 2.4202, lr_0 = 9.8890e-04
Validation prc-auc = 0.376756
Epoch 15
Validation prc-auc = 0.353531
Epoch 16
Validation prc-auc = 0.348472
Epoch 17
Validation prc-auc = 0.355914
Epoch 18
Validation prc-auc = 0.358836
Epoch 19
Loss = 2.7764e-01, PNorm = 22.7250, GNorm = 1.8497, lr_0 = 9.8045e-04
Validation prc-auc = 0.345957
Epoch 20
Validation prc-auc = 0.339936
Epoch 21
Validation prc-auc = 0.341083
Epoch 22
Validation prc-auc = 0.348884
Epoch 23
Validation prc-auc = 0.349149
Epoch 24
Loss = 2.6078e-01, PNorm = 22.8378, GNorm = 3.1048, lr_0 = 9.7207e-04
Validation prc-auc = 0.335949
Epoch 25
Validation prc-auc = 0.326198
Epoch 26
Validation prc-auc = 0.339055
Epoch 27
Validation prc-auc = 0.351931
Epoch 28
Validation prc-auc = 0.363880
Epoch 29
Loss = 3.5123e-01, PNorm = 22.9530, GNorm = 1.9876, lr_0 = 9.6376e-04
Validation prc-auc = 0.388327
Epoch 30
Validation prc-auc = 0.401450
Epoch 31
Validation prc-auc = 0.388961
Epoch 32
Validation prc-auc = 0.389973
Epoch 33
Validation prc-auc = 0.384799
Epoch 34
Loss = 2.1037e-01, PNorm = 23.0663, GNorm = 1.5452, lr_0 = 9.5552e-04
Validation prc-auc = 0.380079
Epoch 35
Validation prc-auc = 0.371632
Epoch 36
Validation prc-auc = 0.379389
Epoch 37
Validation prc-auc = 0.406164
Epoch 38
Validation prc-auc = 0.402939
Epoch 39
Loss = 2.4944e-01, PNorm = 23.1887, GNorm = 1.4663, lr_0 = 9.4735e-04
Validation prc-auc = 0.386744
Epoch 40
Validation prc-auc = 0.375095
Epoch 41
Validation prc-auc = 0.394260
Epoch 42
Validation prc-auc = 0.390707
Epoch 43
Validation prc-auc = 0.363865
Epoch 44
Loss = 2.0232e-01, PNorm = 23.3065, GNorm = 1.7712, lr_0 = 9.3925e-04
Validation prc-auc = 0.356339
Epoch 45
Validation prc-auc = 0.379222
Epoch 46
Validation prc-auc = 0.372862
Epoch 47
Validation prc-auc = 0.379086
Epoch 48
Validation prc-auc = 0.390214
Epoch 49
Loss = 1.8620e-01, PNorm = 23.4221, GNorm = 1.4902, lr_0 = 9.3122e-04
Validation prc-auc = 0.396651
Epoch 50
Validation prc-auc = 0.398558
Epoch 51
Validation prc-auc = 0.403969
Epoch 52
Validation prc-auc = 0.421128
Epoch 53
Validation prc-auc = 0.421485
Epoch 54
Loss = 1.6211e-01, PNorm = 23.5329, GNorm = 1.0530, lr_0 = 9.2326e-04
Validation prc-auc = 0.424143
Epoch 55
Validation prc-auc = 0.375867
Epoch 56
Validation prc-auc = 0.371171
Epoch 57
Validation prc-auc = 0.368054
Epoch 58
Validation prc-auc = 0.370791
Epoch 59
Loss = 2.1251e-01, PNorm = 23.6351, GNorm = 1.5636, lr_0 = 9.1537e-04
Validation prc-auc = 0.366870
Epoch 60
Validation prc-auc = 0.348855
Epoch 61
Validation prc-auc = 0.302458
Epoch 62
Validation prc-auc = 0.259185
Epoch 63
Validation prc-auc = 0.278918
Epoch 64
Loss = 2.0315e-01, PNorm = 23.7375, GNorm = 3.4448, lr_0 = 9.0754e-04
Validation prc-auc = 0.384891
Epoch 65
Validation prc-auc = 0.387190
Epoch 66
Validation prc-auc = 0.379454
Epoch 67
Validation prc-auc = 0.398394
Epoch 68
Validation prc-auc = 0.427896
Epoch 69
Loss = 1.3806e-01, PNorm = 23.8474, GNorm = 1.6462, lr_0 = 8.9978e-04
Validation prc-auc = 0.426436
Epoch 70
Validation prc-auc = 0.417152
Epoch 71
Validation prc-auc = 0.392100
Epoch 72
Validation prc-auc = 0.378513
Epoch 73
Validation prc-auc = 0.349198
Epoch 74
Loss = 1.4261e-01, PNorm = 23.9481, GNorm = 1.1690, lr_0 = 8.9209e-04
Validation prc-auc = 0.352866
Epoch 75
Validation prc-auc = 0.364844
Epoch 76
Validation prc-auc = 0.349360
Epoch 77
Validation prc-auc = 0.346182
Epoch 78
Validation prc-auc = 0.357232
Epoch 79
Loss = 2.4335e-01, PNorm = 24.0494, GNorm = 2.5520, lr_0 = 8.8447e-04
Validation prc-auc = 0.326268
Epoch 80
Validation prc-auc = 0.339600
Epoch 81
Validation prc-auc = 0.371261
Epoch 82
Validation prc-auc = 0.392016
Epoch 83
Validation prc-auc = 0.381366
Epoch 84
Loss = 1.7596e-01, PNorm = 24.1628, GNorm = 1.3914, lr_0 = 8.7691e-04
Validation prc-auc = 0.372568
Epoch 85
Validation prc-auc = 0.365049
Epoch 86
Validation prc-auc = 0.384830
Epoch 87
Validation prc-auc = 0.403555
Epoch 88
Validation prc-auc = 0.414990
Epoch 89
Loss = 1.0195e-01, PNorm = 24.2795, GNorm = 0.9105, lr_0 = 8.6941e-04
Validation prc-auc = 0.394927
Epoch 90
Validation prc-auc = 0.386654
Epoch 91
Validation prc-auc = 0.382506
Epoch 92
Validation prc-auc = 0.374724
Epoch 93
Validation prc-auc = 0.368225
Epoch 94
Loss = 7.1108e-02, PNorm = 24.3769, GNorm = 1.1495, lr_0 = 8.6198e-04
Validation prc-auc = 0.316974
Epoch 95
Validation prc-auc = 0.322536
Epoch 96
Validation prc-auc = 0.315752
Epoch 97
Validation prc-auc = 0.309374
Epoch 98
Validation prc-auc = 0.296430
Epoch 99
Loss = 1.5961e-01, PNorm = 24.4606, GNorm = 1.8100, lr_0 = 8.5461e-04
Validation prc-auc = 0.290645
Epoch 100
Validation prc-auc = 0.299763
Epoch 101
Validation prc-auc = 0.308828
Epoch 102
Validation prc-auc = 0.317213
Epoch 103
Validation prc-auc = 0.333181
Epoch 104
Loss = 1.7926e-01, PNorm = 24.5419, GNorm = 1.3939, lr_0 = 8.4730e-04
Validation prc-auc = 0.340977
Epoch 105
Validation prc-auc = 0.332514
Epoch 106
Validation prc-auc = 0.334239
Epoch 107
Validation prc-auc = 0.334019
Epoch 108
Validation prc-auc = 0.337292
Epoch 109
Loss = 1.6033e-01, PNorm = 24.6305, GNorm = 1.9553, lr_0 = 8.4006e-04
Validation prc-auc = 0.345610
Epoch 110
Validation prc-auc = 0.338038
Epoch 111
Validation prc-auc = 0.331735
Epoch 112
Validation prc-auc = 0.317896
Epoch 113
Validation prc-auc = 0.330672
Epoch 114
Loss = 1.1182e-01, PNorm = 24.7231, GNorm = 1.1450, lr_0 = 8.3288e-04
Validation prc-auc = 0.330383
Epoch 115
Validation prc-auc = 0.318540
Epoch 116
Validation prc-auc = 0.311430
Epoch 117
Validation prc-auc = 0.295184
Epoch 118
Validation prc-auc = 0.294256
Epoch 119
Loss = 1.1407e-01, PNorm = 24.8177, GNorm = 0.8214, lr_0 = 8.2576e-04
Validation prc-auc = 0.311939
Epoch 120
Validation prc-auc = 0.319245
Epoch 121
Validation prc-auc = 0.366478
Epoch 122
Validation prc-auc = 0.376386
Epoch 123
Validation prc-auc = 0.405508
Epoch 124
Loss = 9.6982e-02, PNorm = 24.9177, GNorm = 1.4753, lr_0 = 8.1870e-04
Validation prc-auc = 0.431909
Epoch 125
Validation prc-auc = 0.433022
Epoch 126
Validation prc-auc = 0.437043
Epoch 127
Validation prc-auc = 0.372956
Epoch 128
Validation prc-auc = 0.376031
Epoch 129
Loss = 1.0625e-01, PNorm = 25.0107, GNorm = 0.4498, lr_0 = 8.1170e-04
Validation prc-auc = 0.363222
Epoch 130
Validation prc-auc = 0.327787
Epoch 131
Validation prc-auc = 0.342608
Epoch 132
Validation prc-auc = 0.340524
Epoch 133
Validation prc-auc = 0.340839
Epoch 134
Loss = 7.9984e-02, PNorm = 25.1105, GNorm = 1.6270, lr_0 = 8.0476e-04
Validation prc-auc = 0.329008
Epoch 135
Validation prc-auc = 0.327679
Epoch 136
Validation prc-auc = 0.338702
Epoch 137
Validation prc-auc = 0.341695
Epoch 138
Validation prc-auc = 0.345075
Epoch 139
Loss = 1.2991e-01, PNorm = 25.2082, GNorm = 1.4156, lr_0 = 7.9788e-04
Validation prc-auc = 0.359611
Epoch 140
Validation prc-auc = 0.359762
Epoch 141
Validation prc-auc = 0.349125
Epoch 142
Validation prc-auc = 0.343660
Epoch 143
Validation prc-auc = 0.329275
Epoch 144
Loss = 1.2388e-01, PNorm = 25.3027, GNorm = 1.2323, lr_0 = 7.9106e-04
Validation prc-auc = 0.316067
Epoch 145
Validation prc-auc = 0.324089
Epoch 146
Validation prc-auc = 0.328445
Epoch 147
Validation prc-auc = 0.303947
Epoch 148
Validation prc-auc = 0.299952
Epoch 149
Loss = 8.6510e-02, PNorm = 25.3962, GNorm = 1.0846, lr_0 = 7.8430e-04
Validation prc-auc = 0.306089
Epoch 150
Validation prc-auc = 0.364300
Epoch 151
Validation prc-auc = 0.381822
Epoch 152
Validation prc-auc = 0.387243
Epoch 153
Validation prc-auc = 0.404189
Epoch 154
Loss = 9.7474e-02, PNorm = 25.4787, GNorm = 1.8795, lr_0 = 7.7759e-04
Validation prc-auc = 0.431100
Epoch 155
Validation prc-auc = 0.444550
Epoch 156
Validation prc-auc = 0.388780
Epoch 157
Validation prc-auc = 0.368486
Epoch 158
Validation prc-auc = 0.358813
Epoch 159
Loss = 1.1412e-01, PNorm = 25.5531, GNorm = 1.0636, lr_0 = 7.7095e-04
Validation prc-auc = 0.321291
Epoch 160
Validation prc-auc = 0.342341
Epoch 161
Validation prc-auc = 0.371682
Epoch 162
Validation prc-auc = 0.384993
Epoch 163
Validation prc-auc = 0.385280
Epoch 164
Loss = 7.8176e-02, PNorm = 25.6230, GNorm = 0.8589, lr_0 = 7.6436e-04
Validation prc-auc = 0.374992
Epoch 165
Validation prc-auc = 0.372767
Epoch 166
Validation prc-auc = 0.361498
Epoch 167
Validation prc-auc = 0.368900
Epoch 168
Validation prc-auc = 0.354744
Epoch 169
Loss = 9.8168e-02, PNorm = 25.6856, GNorm = 0.5850, lr_0 = 7.5782e-04
Validation prc-auc = 0.355069
Epoch 170
Validation prc-auc = 0.372006
Epoch 171
Validation prc-auc = 0.364618
Epoch 172
Validation prc-auc = 0.364638
Epoch 173
Validation prc-auc = 0.365086
Epoch 174
Loss = 7.6097e-02, PNorm = 25.7567, GNorm = 1.0502, lr_0 = 7.5134e-04
Validation prc-auc = 0.363912
Epoch 175
Validation prc-auc = 0.363495
Epoch 176
Validation prc-auc = 0.414095
Epoch 177
Validation prc-auc = 0.363517
Epoch 178
Validation prc-auc = 0.358618
Epoch 179
Loss = 4.8825e-02, PNorm = 25.8175, GNorm = 0.4629, lr_0 = 7.4492e-04
Validation prc-auc = 0.355746
Epoch 180
Validation prc-auc = 0.353884
Epoch 181
Validation prc-auc = 0.352665
Epoch 182
Validation prc-auc = 0.354025
Epoch 183
Validation prc-auc = 0.346814
Epoch 184
Loss = 7.4110e-02, PNorm = 25.8727, GNorm = 1.2750, lr_0 = 7.3855e-04
Validation prc-auc = 0.348410
Epoch 185
Validation prc-auc = 0.360919
Epoch 186
Validation prc-auc = 0.362308
Epoch 187
Validation prc-auc = 0.373041
Epoch 188
Validation prc-auc = 0.383334
Epoch 189
Loss = 6.2597e-02, PNorm = 25.9339, GNorm = 0.4781, lr_0 = 7.3224e-04
Validation prc-auc = 0.384886
Epoch 190
Validation prc-auc = 0.366001
Epoch 191
Validation prc-auc = 0.355730
Epoch 192
Validation prc-auc = 0.389024
Epoch 193
Validation prc-auc = 0.344609
Epoch 194
Loss = 8.1157e-02, PNorm = 25.9893, GNorm = 1.4412, lr_0 = 7.2598e-04
Validation prc-auc = 0.351361
Epoch 195
Validation prc-auc = 0.346563
Epoch 196
Validation prc-auc = 0.349685
Epoch 197
Validation prc-auc = 0.351321
Epoch 198
Validation prc-auc = 0.354733
Epoch 199
Loss = 4.6028e-02, PNorm = 26.0478, GNorm = 0.2324, lr_0 = 7.1977e-04
Validation prc-auc = 0.338484
Epoch 200
Validation prc-auc = 0.327732
Epoch 201
Validation prc-auc = 0.330553
Epoch 202
Validation prc-auc = 0.338108
Epoch 203
Validation prc-auc = 0.353677
Epoch 204
Loss = 7.4557e-02, PNorm = 26.1153, GNorm = 1.7294, lr_0 = 7.1362e-04
Validation prc-auc = 0.365427
Epoch 205
Validation prc-auc = 0.364291
Epoch 206
Validation prc-auc = 0.352886
Epoch 207
Validation prc-auc = 0.334856
Epoch 208
Validation prc-auc = 0.297208
Epoch 209
Loss = 4.1145e-02, PNorm = 26.1963, GNorm = 1.0634, lr_0 = 7.0752e-04
Validation prc-auc = 0.287137
Epoch 210
Validation prc-auc = 0.312892
Epoch 211
Validation prc-auc = 0.328293
Epoch 212
Validation prc-auc = 0.346080
Epoch 213
Validation prc-auc = 0.350297
Epoch 214
Loss = 6.6163e-02, PNorm = 26.2831, GNorm = 0.6101, lr_0 = 7.0147e-04
Validation prc-auc = 0.347906
Epoch 215
Validation prc-auc = 0.349797
Epoch 216
Validation prc-auc = 0.343601
Epoch 217
Validation prc-auc = 0.342912
Epoch 218
Validation prc-auc = 0.342309
Epoch 219
Loss = 4.5019e-02, PNorm = 26.3604, GNorm = 0.3627, lr_0 = 6.9548e-04
Validation prc-auc = 0.346224
Epoch 220
Validation prc-auc = 0.358881
Epoch 221
Validation prc-auc = 0.353602
Epoch 222
Validation prc-auc = 0.340699
Epoch 223
Validation prc-auc = 0.312382
Epoch 224
Loss = 3.7576e-02, PNorm = 26.4216, GNorm = 0.7699, lr_0 = 6.8953e-04
Validation prc-auc = 0.300841
Epoch 225
Validation prc-auc = 0.302395
Epoch 226
Validation prc-auc = 0.312368
Epoch 227
Validation prc-auc = 0.317468
Epoch 228
Validation prc-auc = 0.349324
Epoch 229
Loss = 4.3943e-02, PNorm = 26.4873, GNorm = 0.5555, lr_0 = 6.8364e-04
Validation prc-auc = 0.343526
Epoch 230
Validation prc-auc = 0.339468
Epoch 231
Validation prc-auc = 0.334357
Epoch 232
Validation prc-auc = 0.336010
Epoch 233
Validation prc-auc = 0.342899
Epoch 234
Loss = 4.6460e-02, PNorm = 26.5534, GNorm = 1.0222, lr_0 = 6.7779e-04
Validation prc-auc = 0.337848
Epoch 235
Validation prc-auc = 0.340418
Epoch 236
Validation prc-auc = 0.306093
Epoch 237
Validation prc-auc = 0.305070
Epoch 238
Validation prc-auc = 0.292116
Epoch 239
Loss = 1.0455e-01, PNorm = 26.6137, GNorm = 1.1401, lr_0 = 6.7200e-04
Validation prc-auc = 0.293427
Epoch 240
Validation prc-auc = 0.328085
Epoch 241
Validation prc-auc = 0.330310
Epoch 242
Validation prc-auc = 0.398584
Epoch 243
Validation prc-auc = 0.394946
Epoch 244
Loss = 3.9533e-02, PNorm = 26.6709, GNorm = 0.8668, lr_0 = 6.6625e-04
Validation prc-auc = 0.389811
Epoch 245
Validation prc-auc = 0.383838
Epoch 246
Validation prc-auc = 0.393377
Epoch 247
Validation prc-auc = 0.370868
Epoch 248
Validation prc-auc = 0.356576
Epoch 249
Loss = 8.3160e-02, PNorm = 26.7238, GNorm = 1.2547, lr_0 = 6.6056e-04
Validation prc-auc = 0.293360
Epoch 250
Validation prc-auc = 0.284891
Epoch 251
Validation prc-auc = 0.282193
Epoch 252
Validation prc-auc = 0.292967
Epoch 253
Validation prc-auc = 0.297060
Epoch 254
Loss = 3.9019e-02, PNorm = 26.7801, GNorm = 0.4622, lr_0 = 6.5491e-04
Validation prc-auc = 0.358460
Epoch 255
Validation prc-auc = 0.391352
Epoch 256
Validation prc-auc = 0.366286
Epoch 257
Validation prc-auc = 0.369568
Epoch 258
Validation prc-auc = 0.372537
Epoch 259
Loss = 2.9941e-02, PNorm = 26.8325, GNorm = 0.3874, lr_0 = 6.4931e-04
Validation prc-auc = 0.380266
Epoch 260
Validation prc-auc = 0.381667
Epoch 261
Validation prc-auc = 0.389364
Epoch 262
Validation prc-auc = 0.388626
Epoch 263
Validation prc-auc = 0.362917
Epoch 264
Loss = 1.2344e-02, PNorm = 26.8767, GNorm = 0.2208, lr_0 = 6.4376e-04
Validation prc-auc = 0.364277
Epoch 265
Validation prc-auc = 0.371489
Epoch 266
Validation prc-auc = 0.399912
Epoch 267
Validation prc-auc = 0.405603
Epoch 268
Validation prc-auc = 0.415501
Epoch 269
Loss = 8.4673e-02, PNorm = 26.9150, GNorm = 0.9580, lr_0 = 6.3826e-04
Validation prc-auc = 0.402880
Epoch 270
Validation prc-auc = 0.406998
Epoch 271
Validation prc-auc = 0.382585
Epoch 272
Validation prc-auc = 0.380406
Epoch 273
Validation prc-auc = 0.386082
Epoch 274
Loss = 2.9125e-02, PNorm = 26.9609, GNorm = 0.6099, lr_0 = 6.3280e-04
Validation prc-auc = 0.398163
Epoch 275
Validation prc-auc = 0.398626
Epoch 276
Validation prc-auc = 0.396668
Epoch 277
Validation prc-auc = 0.404644
Epoch 278
Validation prc-auc = 0.395254
Epoch 279
Loss = 1.2909e-01, PNorm = 27.0076, GNorm = 1.6719, lr_0 = 6.2739e-04
Validation prc-auc = 0.391235
Epoch 280
Validation prc-auc = 0.379247
Epoch 281
Validation prc-auc = 0.373666
Epoch 282
Validation prc-auc = 0.319845
Epoch 283
Validation prc-auc = 0.339900
Epoch 284
Loss = 5.4033e-02, PNorm = 27.0601, GNorm = 0.6366, lr_0 = 6.2203e-04
Validation prc-auc = 0.327782
Epoch 285
Validation prc-auc = 0.330010
Epoch 286
Validation prc-auc = 0.314867
Epoch 287
Validation prc-auc = 0.320041
Epoch 288
Validation prc-auc = 0.357423
Epoch 289
Loss = 5.6741e-02, PNorm = 27.1188, GNorm = 1.2566, lr_0 = 6.1671e-04
Validation prc-auc = 0.363762
Epoch 290
Validation prc-auc = 0.373665
Epoch 291
Validation prc-auc = 0.377431
Epoch 292
Validation prc-auc = 0.395164
Epoch 293
Validation prc-auc = 0.389752
Epoch 294
Loss = 6.5645e-02, PNorm = 27.1666, GNorm = 0.6575, lr_0 = 6.1144e-04
Validation prc-auc = 0.398770
Epoch 295
Validation prc-auc = 0.394004
Epoch 296
Validation prc-auc = 0.404461
Epoch 297
Validation prc-auc = 0.403615
Epoch 298
Validation prc-auc = 0.403852
Epoch 299
Loss = 2.7198e-02, PNorm = 27.2079, GNorm = 0.3996, lr_0 = 6.0621e-04
Validation prc-auc = 0.400554
Model 0 best validation prc-auc = 0.487110 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.514669
Ensemble test prc-auc = 0.514669
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.180972
Epoch 1
Validation prc-auc = 0.501657
Epoch 2
Validation prc-auc = 0.505625
Epoch 3
Validation prc-auc = 0.445534
Epoch 4
Loss = 6.2888e-01, PNorm = 22.4089, GNorm = 3.3906, lr_0 = 6.5000e-04
Validation prc-auc = 0.441694
Epoch 5
Validation prc-auc = 0.448071
Epoch 6
Validation prc-auc = 0.436464
Epoch 7
Validation prc-auc = 0.454549
Epoch 8
Validation prc-auc = 0.425613
Epoch 9
Loss = 4.5668e-01, PNorm = 22.4882, GNorm = 2.7524, lr_0 = 9.9743e-04
Validation prc-auc = 0.435342
Epoch 10
Validation prc-auc = 0.464560
Epoch 11
Validation prc-auc = 0.436018
Epoch 12
Validation prc-auc = 0.453271
Epoch 13
Validation prc-auc = 0.403287
Epoch 14
Loss = 3.3111e-01, PNorm = 22.6017, GNorm = 3.5840, lr_0 = 9.8890e-04
Validation prc-auc = 0.439036
Epoch 15
Validation prc-auc = 0.467154
Epoch 16
Validation prc-auc = 0.469338
Epoch 17
Validation prc-auc = 0.480194
Epoch 18
Validation prc-auc = 0.439513
Epoch 19
Loss = 2.8223e-01, PNorm = 22.7199, GNorm = 2.4063, lr_0 = 9.8045e-04
Validation prc-auc = 0.417660
Epoch 20
Validation prc-auc = 0.423108
Epoch 21
Validation prc-auc = 0.459039
Epoch 22
Validation prc-auc = 0.483462
Epoch 23
Validation prc-auc = 0.469175
Epoch 24
Loss = 3.3850e-01, PNorm = 22.8355, GNorm = 3.3113, lr_0 = 9.7207e-04
Validation prc-auc = 0.402839
Epoch 25
Validation prc-auc = 0.381157
Epoch 26
Validation prc-auc = 0.361684
Epoch 27
Validation prc-auc = 0.373739
Epoch 28
Validation prc-auc = 0.370711
Epoch 29
Loss = 2.6063e-01, PNorm = 22.9464, GNorm = 2.7412, lr_0 = 9.6376e-04
Validation prc-auc = 0.347086
Epoch 30
Validation prc-auc = 0.342716
Epoch 31
Validation prc-auc = 0.363205
Epoch 32
Validation prc-auc = 0.378666
Epoch 33
Validation prc-auc = 0.422300
Epoch 34
Loss = 2.1287e-01, PNorm = 23.0608, GNorm = 1.9488, lr_0 = 9.5552e-04
Validation prc-auc = 0.394142
Epoch 35
Validation prc-auc = 0.391123
Epoch 36
Validation prc-auc = 0.383622
Epoch 37
Validation prc-auc = 0.393400
Epoch 38
Validation prc-auc = 0.360772
Epoch 39
Loss = 2.5615e-01, PNorm = 23.1685, GNorm = 3.0496, lr_0 = 9.4735e-04
Validation prc-auc = 0.356939
Epoch 40
Validation prc-auc = 0.416173
Epoch 41
Validation prc-auc = 0.443398
Epoch 42
Validation prc-auc = 0.452193
Epoch 43
Validation prc-auc = 0.417666
Epoch 44
Loss = 2.1084e-01, PNorm = 23.2703, GNorm = 1.3973, lr_0 = 9.3925e-04
Validation prc-auc = 0.402328
Epoch 45
Validation prc-auc = 0.405466
Epoch 46
Validation prc-auc = 0.424875
Epoch 47
Validation prc-auc = 0.413574
Epoch 48
Validation prc-auc = 0.386798
Epoch 49
Loss = 2.5723e-01, PNorm = 23.3728, GNorm = 2.6687, lr_0 = 9.3122e-04
Validation prc-auc = 0.375669
Epoch 50
Validation prc-auc = 0.375192
Epoch 51
Validation prc-auc = 0.357144
Epoch 52
Validation prc-auc = 0.354548
Epoch 53
Validation prc-auc = 0.351384
Epoch 54
Loss = 1.6322e-01, PNorm = 23.4851, GNorm = 2.0270, lr_0 = 9.2326e-04
Validation prc-auc = 0.326360
Epoch 55
Validation prc-auc = 0.325114
Epoch 56
Validation prc-auc = 0.342301
Epoch 57
Validation prc-auc = 0.344054
Epoch 58
Validation prc-auc = 0.349793
Epoch 59
Loss = 1.6065e-01, PNorm = 23.6016, GNorm = 1.3961, lr_0 = 9.1537e-04
Validation prc-auc = 0.351364
Epoch 60
Validation prc-auc = 0.403050
Epoch 61
Validation prc-auc = 0.401912
Epoch 62
Validation prc-auc = 0.399035
Epoch 63
Validation prc-auc = 0.400761
Epoch 64
Loss = 1.5226e-01, PNorm = 23.7109, GNorm = 1.3505, lr_0 = 9.0754e-04
Validation prc-auc = 0.408162
Epoch 65
Validation prc-auc = 0.365444
Epoch 66
Validation prc-auc = 0.365851
Epoch 67
Validation prc-auc = 0.358524
Epoch 68
Validation prc-auc = 0.320502
Epoch 69
Loss = 2.8148e-01, PNorm = 23.8205, GNorm = 2.1388, lr_0 = 8.9978e-04
Validation prc-auc = 0.314262
Epoch 70
Validation prc-auc = 0.328581
Epoch 71
Validation prc-auc = 0.342693
Epoch 72
Validation prc-auc = 0.342875
Epoch 73
Validation prc-auc = 0.335311
Epoch 74
Loss = 1.3168e-01, PNorm = 23.9308, GNorm = 1.2123, lr_0 = 8.9209e-04
Validation prc-auc = 0.326802
Epoch 75
Validation prc-auc = 0.320954
Epoch 76
Validation prc-auc = 0.352154
Epoch 77
Validation prc-auc = 0.364555
Epoch 78
Validation prc-auc = 0.359516
Epoch 79
Loss = 1.4949e-01, PNorm = 24.0286, GNorm = 1.4890, lr_0 = 8.8447e-04
Validation prc-auc = 0.337040
Epoch 80
Validation prc-auc = 0.330008
Epoch 81
Validation prc-auc = 0.322537
Epoch 82
Validation prc-auc = 0.316378
Epoch 83
Validation prc-auc = 0.330745
Epoch 84
Loss = 1.3096e-01, PNorm = 24.1287, GNorm = 0.8831, lr_0 = 8.7691e-04
Validation prc-auc = 0.340631
Epoch 85
Validation prc-auc = 0.333689
Epoch 86
Validation prc-auc = 0.369182
Epoch 87
Validation prc-auc = 0.394674
Epoch 88
Validation prc-auc = 0.404454
Epoch 89
Loss = 2.4321e-01, PNorm = 24.2326, GNorm = 1.2554, lr_0 = 8.6941e-04
Validation prc-auc = 0.381333
Epoch 90
Validation prc-auc = 0.361440
Epoch 91
Validation prc-auc = 0.357313
Epoch 92
Validation prc-auc = 0.399305
Epoch 93
Validation prc-auc = 0.407131
Epoch 94
Loss = 1.1366e-01, PNorm = 24.3298, GNorm = 1.1647, lr_0 = 8.6198e-04
Validation prc-auc = 0.423026
Epoch 95
Validation prc-auc = 0.420557
Epoch 96
Validation prc-auc = 0.416237
Epoch 97
Validation prc-auc = 0.411441
Epoch 98
Validation prc-auc = 0.417679
Epoch 99
Loss = 1.0519e-01, PNorm = 24.4340, GNorm = 1.6606, lr_0 = 8.5461e-04
Validation prc-auc = 0.399945
Epoch 100
Validation prc-auc = 0.394049
Epoch 101
Validation prc-auc = 0.385390
Epoch 102
Validation prc-auc = 0.378612
Epoch 103
Validation prc-auc = 0.362941
Epoch 104
Loss = 7.9019e-02, PNorm = 24.5364, GNorm = 0.8093, lr_0 = 8.4730e-04
Validation prc-auc = 0.361487
Epoch 105
Validation prc-auc = 0.371440
Epoch 106
Validation prc-auc = 0.383666
Epoch 107
Validation prc-auc = 0.384956
Epoch 108
Validation prc-auc = 0.384842
Epoch 109
Loss = 1.1348e-01, PNorm = 24.6327, GNorm = 0.6455, lr_0 = 8.4006e-04
Validation prc-auc = 0.359004
Epoch 110
Validation prc-auc = 0.362099
Epoch 111
Validation prc-auc = 0.374218
Epoch 112
Validation prc-auc = 0.340768
Epoch 113
Validation prc-auc = 0.402624
Epoch 114
Loss = 1.6211e-01, PNorm = 24.7233, GNorm = 1.2512, lr_0 = 8.3288e-04
Validation prc-auc = 0.397546
Epoch 115
Validation prc-auc = 0.381344
Epoch 116
Validation prc-auc = 0.377244
Epoch 117
Validation prc-auc = 0.375382
Epoch 118
Validation prc-auc = 0.375579
Epoch 119
Loss = 1.0763e-01, PNorm = 24.8094, GNorm = 1.4953, lr_0 = 8.2576e-04
Validation prc-auc = 0.388655
Epoch 120
Validation prc-auc = 0.415431
Epoch 121
Validation prc-auc = 0.417862
Epoch 122
Validation prc-auc = 0.349880
Epoch 123
Validation prc-auc = 0.335380
Epoch 124
Loss = 1.2757e-01, PNorm = 24.8936, GNorm = 0.5347, lr_0 = 8.1870e-04
Validation prc-auc = 0.339174
Epoch 125
Validation prc-auc = 0.354291
Epoch 126
Validation prc-auc = 0.344637
Epoch 127
Validation prc-auc = 0.346645
Epoch 128
Validation prc-auc = 0.360065
Epoch 129
Loss = 1.0862e-01, PNorm = 24.9777, GNorm = 1.6399, lr_0 = 8.1170e-04
Validation prc-auc = 0.355650
Epoch 130
Validation prc-auc = 0.353999
Epoch 131
Validation prc-auc = 0.353539
Epoch 132
Validation prc-auc = 0.346351
Epoch 133
Validation prc-auc = 0.341463
Epoch 134
Loss = 9.3663e-02, PNorm = 25.0655, GNorm = 0.9365, lr_0 = 8.0476e-04
Validation prc-auc = 0.329915
Epoch 135
Validation prc-auc = 0.323002
Epoch 136
Validation prc-auc = 0.318934
Epoch 137
Validation prc-auc = 0.304386
Epoch 138
Validation prc-auc = 0.297330
Epoch 139
Loss = 9.3381e-02, PNorm = 25.1500, GNorm = 0.5024, lr_0 = 7.9788e-04
Validation prc-auc = 0.307127
Epoch 140
Validation prc-auc = 0.312479
Epoch 141
Validation prc-auc = 0.311209
Epoch 142
Validation prc-auc = 0.309077
Epoch 143
Validation prc-auc = 0.346130
Epoch 144
Loss = 1.1388e-01, PNorm = 25.2328, GNorm = 1.7352, lr_0 = 7.9106e-04
Validation prc-auc = 0.349728
Epoch 145
Validation prc-auc = 0.361739
Epoch 146
Validation prc-auc = 0.370989
Epoch 147
Validation prc-auc = 0.374874
Epoch 148
Validation prc-auc = 0.368385
Epoch 149
Loss = 1.0869e-01, PNorm = 25.3131, GNorm = 1.4453, lr_0 = 7.8430e-04
Validation prc-auc = 0.388202
Epoch 150
Validation prc-auc = 0.383289
Epoch 151
Validation prc-auc = 0.386892
Epoch 152
Validation prc-auc = 0.384344
Epoch 153
Validation prc-auc = 0.380948
Epoch 154
Loss = 1.2794e-01, PNorm = 25.3876, GNorm = 2.5365, lr_0 = 7.7759e-04
Validation prc-auc = 0.393511
Epoch 155
Validation prc-auc = 0.392883
Epoch 156
Validation prc-auc = 0.398515
Epoch 157
Validation prc-auc = 0.383915
Epoch 158
Validation prc-auc = 0.367377
Epoch 159
Loss = 1.0066e-01, PNorm = 25.4543, GNorm = 0.8125, lr_0 = 7.7095e-04
Validation prc-auc = 0.358977
Epoch 160
Validation prc-auc = 0.349578
Epoch 161
Validation prc-auc = 0.387357
Epoch 162
Validation prc-auc = 0.386779
Epoch 163
Validation prc-auc = 0.384382
Epoch 164
Loss = 1.3862e-01, PNorm = 25.5287, GNorm = 1.9030, lr_0 = 7.6436e-04
Validation prc-auc = 0.383632
Epoch 165
Validation prc-auc = 0.377286
Epoch 166
Validation prc-auc = 0.400636
Epoch 167
Validation prc-auc = 0.400710
Epoch 168
Validation prc-auc = 0.401149
Epoch 169
Loss = 5.3695e-02, PNorm = 25.6064, GNorm = 0.9131, lr_0 = 7.5782e-04
Validation prc-auc = 0.393027
Epoch 170
Validation prc-auc = 0.402053
Epoch 171
Validation prc-auc = 0.391496
Epoch 172
Validation prc-auc = 0.383749
Epoch 173
Validation prc-auc = 0.366484
Epoch 174
Loss = 7.9784e-02, PNorm = 25.6893, GNorm = 2.0988, lr_0 = 7.5134e-04
Validation prc-auc = 0.365290
Epoch 175
Validation prc-auc = 0.371037
Epoch 176
Validation prc-auc = 0.393278
Epoch 177
Validation prc-auc = 0.419264
Epoch 178
Validation prc-auc = 0.414619
Epoch 179
Loss = 1.2835e-01, PNorm = 25.7636, GNorm = 2.4749, lr_0 = 7.4492e-04
Validation prc-auc = 0.392879
Epoch 180
Validation prc-auc = 0.298504
Epoch 181
Validation prc-auc = 0.262849
Epoch 182
Validation prc-auc = 0.274293
Epoch 183
Validation prc-auc = 0.313732
Epoch 184
Loss = 5.2915e-02, PNorm = 25.8518, GNorm = 0.8459, lr_0 = 7.3855e-04
Validation prc-auc = 0.359125
Epoch 185
Validation prc-auc = 0.365327
Epoch 186
Validation prc-auc = 0.358612
Epoch 187
Validation prc-auc = 0.343936
Epoch 188
Validation prc-auc = 0.315375
Epoch 189
Loss = 8.8961e-02, PNorm = 25.9434, GNorm = 1.3050, lr_0 = 7.3224e-04
Validation prc-auc = 0.291140
Epoch 190
Validation prc-auc = 0.312384
Epoch 191
Validation prc-auc = 0.344676
Epoch 192
Validation prc-auc = 0.360181
Epoch 193
Validation prc-auc = 0.367112
Epoch 194
Loss = 8.3425e-02, PNorm = 26.0303, GNorm = 1.3549, lr_0 = 7.2598e-04
Validation prc-auc = 0.370969
Epoch 195
Validation prc-auc = 0.376269
Epoch 196
Validation prc-auc = 0.435793
Epoch 197
Validation prc-auc = 0.406809
Epoch 198
Validation prc-auc = 0.442162
Epoch 199
Loss = 6.3248e-02, PNorm = 26.1158, GNorm = 0.5954, lr_0 = 7.1977e-04
Validation prc-auc = 0.451683
Epoch 200
Validation prc-auc = 0.455559
Epoch 201
Validation prc-auc = 0.452877
Epoch 202
Validation prc-auc = 0.442063
Epoch 203
Validation prc-auc = 0.420855
Epoch 204
Loss = 5.8086e-02, PNorm = 26.1890, GNorm = 1.0706, lr_0 = 7.1362e-04
Validation prc-auc = 0.413412
Epoch 205
Validation prc-auc = 0.411883
Epoch 206
Validation prc-auc = 0.405573
Epoch 207
Validation prc-auc = 0.413145
Epoch 208
Validation prc-auc = 0.425871
Epoch 209
Loss = 5.9936e-02, PNorm = 26.2543, GNorm = 1.0672, lr_0 = 7.0752e-04
Validation prc-auc = 0.435992
Epoch 210
Validation prc-auc = 0.420100
Epoch 211
Validation prc-auc = 0.404983
Epoch 212
Validation prc-auc = 0.395303
Epoch 213
Validation prc-auc = 0.388410
Epoch 214
Loss = 9.6085e-02, PNorm = 26.3167, GNorm = 1.8890, lr_0 = 7.0147e-04
Validation prc-auc = 0.378923
Epoch 215
Validation prc-auc = 0.330483
Epoch 216
Validation prc-auc = 0.347228
Epoch 217
Validation prc-auc = 0.360117
Epoch 218
Validation prc-auc = 0.361522
Epoch 219
Loss = 4.8453e-02, PNorm = 26.3774, GNorm = 0.7774, lr_0 = 6.9548e-04
Validation prc-auc = 0.340573
Epoch 220
Validation prc-auc = 0.340893
Epoch 221
Validation prc-auc = 0.345014
Epoch 222
Validation prc-auc = 0.345585
Epoch 223
Validation prc-auc = 0.391677
Epoch 224
Loss = 2.9098e-02, PNorm = 26.4349, GNorm = 0.1922, lr_0 = 6.8953e-04
Validation prc-auc = 0.400719
Epoch 225
Validation prc-auc = 0.400444
Epoch 226
Validation prc-auc = 0.401407
Epoch 227
Validation prc-auc = 0.400966
Epoch 228
Validation prc-auc = 0.395544
Epoch 229
Loss = 8.8175e-02, PNorm = 26.4838, GNorm = 1.3035, lr_0 = 6.8364e-04
Validation prc-auc = 0.395677
Epoch 230
Validation prc-auc = 0.399296
Epoch 231
Validation prc-auc = 0.390848
Epoch 232
Validation prc-auc = 0.366484
Epoch 233
Validation prc-auc = 0.365275
Epoch 234
Loss = 1.3681e-01, PNorm = 26.5398, GNorm = 1.1655, lr_0 = 6.7779e-04
Validation prc-auc = 0.292379
Epoch 235
Validation prc-auc = 0.278772
Epoch 236
Validation prc-auc = 0.276475
Epoch 237
Validation prc-auc = 0.277904
Epoch 238
Validation prc-auc = 0.314884
Epoch 239
Loss = 4.4079e-02, PNorm = 26.5978, GNorm = 0.9581, lr_0 = 6.7200e-04
Validation prc-auc = 0.335105
Epoch 240
Validation prc-auc = 0.332880
Epoch 241
Validation prc-auc = 0.329749
Epoch 242
Validation prc-auc = 0.330579
Epoch 243
Validation prc-auc = 0.327602
Epoch 244
Loss = 5.0570e-02, PNorm = 26.6522, GNorm = 0.5033, lr_0 = 6.6625e-04
Validation prc-auc = 0.336993
Epoch 245
Validation prc-auc = 0.391847
Epoch 246
Validation prc-auc = 0.397702
Epoch 247
Validation prc-auc = 0.400041
Epoch 248
Validation prc-auc = 0.404907
Epoch 249
Loss = 4.5409e-02, PNorm = 26.7022, GNorm = 1.0080, lr_0 = 6.6056e-04
Validation prc-auc = 0.437580
Epoch 250
Validation prc-auc = 0.432565
Epoch 251
Validation prc-auc = 0.430286
Epoch 252
Validation prc-auc = 0.429322
Epoch 253
Validation prc-auc = 0.421487
Epoch 254
Loss = 5.1247e-02, PNorm = 26.7541, GNorm = 0.6252, lr_0 = 6.5491e-04
Validation prc-auc = 0.403074
Epoch 255
Validation prc-auc = 0.371105
Epoch 256
Validation prc-auc = 0.389026
Epoch 257
Validation prc-auc = 0.407704
Epoch 258
Validation prc-auc = 0.417178
Epoch 259
Loss = 1.1755e-01, PNorm = 26.8150, GNorm = 1.2774, lr_0 = 6.4931e-04
Validation prc-auc = 0.416520
Epoch 260
Validation prc-auc = 0.412077
Epoch 261
Validation prc-auc = 0.405128
Epoch 262
Validation prc-auc = 0.396197
Epoch 263
Validation prc-auc = 0.385017
Epoch 264
Loss = 9.5947e-02, PNorm = 26.8683, GNorm = 0.2010, lr_0 = 6.4376e-04
Validation prc-auc = 0.384599
Epoch 265
Validation prc-auc = 0.385218
Epoch 266
Validation prc-auc = 0.382227
Epoch 267
Validation prc-auc = 0.370904
Epoch 268
Validation prc-auc = 0.370243
Epoch 269
Loss = 4.4423e-02, PNorm = 26.9181, GNorm = 0.6468, lr_0 = 6.3826e-04
Validation prc-auc = 0.360895
Epoch 270
Validation prc-auc = 0.369328
Epoch 271
Validation prc-auc = 0.361361
Epoch 272
Validation prc-auc = 0.391163
Epoch 273
Validation prc-auc = 0.395003
Epoch 274
Loss = 2.8155e-02, PNorm = 26.9607, GNorm = 0.5682, lr_0 = 6.3280e-04
Validation prc-auc = 0.413846
Epoch 275
Validation prc-auc = 0.428976
Epoch 276
Validation prc-auc = 0.417361
Epoch 277
Validation prc-auc = 0.393014
Epoch 278
Validation prc-auc = 0.398376
Epoch 279
Loss = 3.8191e-02, PNorm = 27.0106, GNorm = 0.9208, lr_0 = 6.2739e-04
Validation prc-auc = 0.398660
Epoch 280
Validation prc-auc = 0.400444
Epoch 281
Validation prc-auc = 0.396443
Epoch 282
Validation prc-auc = 0.382679
Epoch 283
Validation prc-auc = 0.322772
Epoch 284
Loss = 2.4463e-02, PNorm = 27.0568, GNorm = 0.4457, lr_0 = 6.2203e-04
Validation prc-auc = 0.316160
Epoch 285
Validation prc-auc = 0.286518
Epoch 286
Validation prc-auc = 0.283052
Epoch 287
Validation prc-auc = 0.297817
Epoch 288
Validation prc-auc = 0.320406
Epoch 289
Loss = 2.1517e-02, PNorm = 27.1053, GNorm = 0.4616, lr_0 = 6.1671e-04
Validation prc-auc = 0.321505
Epoch 290
Validation prc-auc = 0.324769
Epoch 291
Validation prc-auc = 0.326945
Epoch 292
Validation prc-auc = 0.322291
Epoch 293
Validation prc-auc = 0.282281
Epoch 294
Loss = 1.7061e-02, PNorm = 27.1495, GNorm = 0.3726, lr_0 = 6.1144e-04
Validation prc-auc = 0.273566
Epoch 295
Validation prc-auc = 0.273204
Epoch 296
Validation prc-auc = 0.276418
Epoch 297
Validation prc-auc = 0.280295
Epoch 298
Validation prc-auc = 0.298863
Epoch 299
Loss = 4.1234e-02, PNorm = 27.1974, GNorm = 0.6388, lr_0 = 6.0621e-04
Validation prc-auc = 0.302009
Model 0 best validation prc-auc = 0.505625 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.363502
Ensemble test prc-auc = 0.363502
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.168163
Epoch 1
Validation prc-auc = 0.476313
Epoch 2
Validation prc-auc = 0.532623
Epoch 3
Validation prc-auc = 0.466588
Epoch 4
Loss = 6.2946e-01, PNorm = 22.4088, GNorm = 3.1693, lr_0 = 6.5000e-04
Validation prc-auc = 0.465800
Epoch 5
Validation prc-auc = 0.463384
Epoch 6
Validation prc-auc = 0.498642
Epoch 7
Validation prc-auc = 0.479580
Epoch 8
Validation prc-auc = 0.442260
Epoch 9
Loss = 5.2190e-01, PNorm = 22.4855, GNorm = 4.3960, lr_0 = 9.9743e-04
Validation prc-auc = 0.410585
Epoch 10
Validation prc-auc = 0.422589
Epoch 11
Validation prc-auc = 0.462974
Epoch 12
Validation prc-auc = 0.503073
Epoch 13
Validation prc-auc = 0.487737
Epoch 14
Loss = 4.2920e-01, PNorm = 22.6005, GNorm = 2.7132, lr_0 = 9.8890e-04
Validation prc-auc = 0.442417
Epoch 15
Validation prc-auc = 0.419572
Epoch 16
Validation prc-auc = 0.398462
Epoch 17
Validation prc-auc = 0.366860
Epoch 18
Validation prc-auc = 0.358371
Epoch 19
Loss = 2.8024e-01, PNorm = 22.7190, GNorm = 1.8224, lr_0 = 9.8045e-04
Validation prc-auc = 0.365750
Epoch 20
Validation prc-auc = 0.371037
Epoch 21
Validation prc-auc = 0.378245
Epoch 22
Validation prc-auc = 0.414335
Epoch 23
Validation prc-auc = 0.422177
Epoch 24
Loss = 3.0641e-01, PNorm = 22.8304, GNorm = 2.1206, lr_0 = 9.7207e-04
Validation prc-auc = 0.416676
Epoch 25
Validation prc-auc = 0.397573
Epoch 26
Validation prc-auc = 0.386086
Epoch 27
Validation prc-auc = 0.396561
Epoch 28
Validation prc-auc = 0.392481
Epoch 29
Loss = 3.5860e-01, PNorm = 22.9462, GNorm = 2.2184, lr_0 = 9.6376e-04
Validation prc-auc = 0.382511
Epoch 30
Validation prc-auc = 0.374910
Epoch 31
Validation prc-auc = 0.379169
Epoch 32
Validation prc-auc = 0.394183
Epoch 33
Validation prc-auc = 0.403351
Epoch 34
Loss = 3.1235e-01, PNorm = 23.0670, GNorm = 2.9104, lr_0 = 9.5552e-04
Validation prc-auc = 0.402594
Epoch 35
Validation prc-auc = 0.375652
Epoch 36
Validation prc-auc = 0.383495
Epoch 37
Validation prc-auc = 0.387925
Epoch 38
Validation prc-auc = 0.394173
Epoch 39
Loss = 3.8095e-01, PNorm = 23.1801, GNorm = 5.3007, lr_0 = 9.4735e-04
Validation prc-auc = 0.389515
Epoch 40
Validation prc-auc = 0.355880
Epoch 41
Validation prc-auc = 0.370127
Epoch 42
Validation prc-auc = 0.409635
Epoch 43
Validation prc-auc = 0.409599
Epoch 44
Loss = 1.5710e-01, PNorm = 23.2981, GNorm = 1.3997, lr_0 = 9.3925e-04
Validation prc-auc = 0.398583
Epoch 45
Validation prc-auc = 0.380216
Epoch 46
Validation prc-auc = 0.372391
Epoch 47
Validation prc-auc = 0.375957
Epoch 48
Validation prc-auc = 0.381448
Epoch 49
Loss = 2.6735e-01, PNorm = 23.4116, GNorm = 3.3868, lr_0 = 9.3122e-04
Validation prc-auc = 0.379266
Epoch 50
Validation prc-auc = 0.359484
Epoch 51
Validation prc-auc = 0.335985
Epoch 52
Validation prc-auc = 0.353911
Epoch 53
Validation prc-auc = 0.401321
Epoch 54
Loss = 1.6557e-01, PNorm = 23.5331, GNorm = 1.4906, lr_0 = 9.2326e-04
Validation prc-auc = 0.436045
Epoch 55
Validation prc-auc = 0.390386
Epoch 56
Validation prc-auc = 0.381568
Epoch 57
Validation prc-auc = 0.360941
Epoch 58
Validation prc-auc = 0.355720
Epoch 59
Loss = 2.5789e-01, PNorm = 23.6442, GNorm = 2.3503, lr_0 = 9.1537e-04
Validation prc-auc = 0.354239
Epoch 60
Validation prc-auc = 0.358569
Epoch 61
Validation prc-auc = 0.384935
Epoch 62
Validation prc-auc = 0.399328
Epoch 63
Validation prc-auc = 0.346554
Epoch 64
Loss = 1.4905e-01, PNorm = 23.7523, GNorm = 1.2179, lr_0 = 9.0754e-04
Validation prc-auc = 0.339687
Epoch 65
Validation prc-auc = 0.325303
Epoch 66
Validation prc-auc = 0.316001
Epoch 67
Validation prc-auc = 0.322294
Epoch 68
Validation prc-auc = 0.328745
Epoch 69
Loss = 1.3278e-01, PNorm = 23.8460, GNorm = 1.0717, lr_0 = 8.9978e-04
Validation prc-auc = 0.333310
Epoch 70
Validation prc-auc = 0.383015
Epoch 71
Validation prc-auc = 0.384207
Epoch 72
Validation prc-auc = 0.353866
Epoch 73
Validation prc-auc = 0.359967
Epoch 74
Loss = 1.4440e-01, PNorm = 23.9376, GNorm = 1.0337, lr_0 = 8.9209e-04
Validation prc-auc = 0.375829
Epoch 75
Validation prc-auc = 0.396238
Epoch 76
Validation prc-auc = 0.403381
Epoch 77
Validation prc-auc = 0.396049
Epoch 78
Validation prc-auc = 0.386881
Epoch 79
Loss = 1.1387e-01, PNorm = 24.0351, GNorm = 1.1300, lr_0 = 8.8447e-04
Validation prc-auc = 0.382809
Epoch 80
Validation prc-auc = 0.390447
Epoch 81
Validation prc-auc = 0.402491
Epoch 82
Validation prc-auc = 0.408039
Epoch 83
Validation prc-auc = 0.400612
Epoch 84
Loss = 2.0749e-01, PNorm = 24.1285, GNorm = 2.8898, lr_0 = 8.7691e-04
Validation prc-auc = 0.388744
Epoch 85
Validation prc-auc = 0.397634
Epoch 86
Validation prc-auc = 0.404069
Epoch 87
Validation prc-auc = 0.400304
Epoch 88
Validation prc-auc = 0.369688
Epoch 89
Loss = 7.6210e-02, PNorm = 24.2174, GNorm = 0.9680, lr_0 = 8.6941e-04
Validation prc-auc = 0.367408
Epoch 90
Validation prc-auc = 0.369196
Epoch 91
Validation prc-auc = 0.382597
Epoch 92
Validation prc-auc = 0.412282
Epoch 93
Validation prc-auc = 0.421559
Epoch 94
Loss = 1.6671e-01, PNorm = 24.3018, GNorm = 1.8367, lr_0 = 8.6198e-04
Validation prc-auc = 0.412008
Epoch 95
Validation prc-auc = 0.396352
Epoch 96
Validation prc-auc = 0.369375
Epoch 97
Validation prc-auc = 0.370445
Epoch 98
Validation prc-auc = 0.378242
Epoch 99
Loss = 1.6991e-01, PNorm = 24.3893, GNorm = 1.2680, lr_0 = 8.5461e-04
Validation prc-auc = 0.390323
Epoch 100
Validation prc-auc = 0.386720
Epoch 101
Validation prc-auc = 0.385741
Epoch 102
Validation prc-auc = 0.369017
Epoch 103
Validation prc-auc = 0.367604
Epoch 104
Loss = 9.3894e-02, PNorm = 24.4850, GNorm = 0.8300, lr_0 = 8.4730e-04
Validation prc-auc = 0.368757
Epoch 105
Validation prc-auc = 0.368408
Epoch 106
Validation prc-auc = 0.374475
Epoch 107
Validation prc-auc = 0.378856
Epoch 108
Validation prc-auc = 0.382116
Epoch 109
Loss = 1.4317e-01, PNorm = 24.5690, GNorm = 1.2129, lr_0 = 8.4006e-04
Validation prc-auc = 0.384012
Epoch 110
Validation prc-auc = 0.372709
Epoch 111
Validation prc-auc = 0.377412
Epoch 112
Validation prc-auc = 0.380915
Epoch 113
Validation prc-auc = 0.377442
Epoch 114
Loss = 1.0681e-01, PNorm = 24.6583, GNorm = 1.3753, lr_0 = 8.3288e-04
Validation prc-auc = 0.332906
Epoch 115
Validation prc-auc = 0.374287
Epoch 116
Validation prc-auc = 0.386309
Epoch 117
Validation prc-auc = 0.391269
Epoch 118
Validation prc-auc = 0.386490
Epoch 119
Loss = 1.4705e-01, PNorm = 24.7630, GNorm = 0.6478, lr_0 = 8.2576e-04
Validation prc-auc = 0.393685
Epoch 120
Validation prc-auc = 0.381117
Epoch 121
Validation prc-auc = 0.377474
Epoch 122
Validation prc-auc = 0.374390
Epoch 123
Validation prc-auc = 0.373950
Epoch 124
Loss = 8.1933e-02, PNorm = 24.8608, GNorm = 0.4701, lr_0 = 8.1870e-04
Validation prc-auc = 0.359147
Epoch 125
Validation prc-auc = 0.335379
Epoch 126
Validation prc-auc = 0.281032
Epoch 127
Validation prc-auc = 0.289515
Epoch 128
Validation prc-auc = 0.309797
Epoch 129
Loss = 1.1723e-01, PNorm = 24.9568, GNorm = 1.7027, lr_0 = 8.1170e-04
Validation prc-auc = 0.290582
Epoch 130
Validation prc-auc = 0.294580
Epoch 131
Validation prc-auc = 0.293022
Epoch 132
Validation prc-auc = 0.295897
Epoch 133
Validation prc-auc = 0.313814
Epoch 134
Loss = 1.4359e-01, PNorm = 25.0550, GNorm = 1.2873, lr_0 = 8.0476e-04
Validation prc-auc = 0.340901
Epoch 135
Validation prc-auc = 0.398970
Epoch 136
Validation prc-auc = 0.404709
Epoch 137
Validation prc-auc = 0.389029
Epoch 138
Validation prc-auc = 0.378782
Epoch 139
Loss = 1.1008e-01, PNorm = 25.1394, GNorm = 1.4038, lr_0 = 7.9788e-04
Validation prc-auc = 0.375963
Epoch 140
Validation prc-auc = 0.374113
Epoch 141
Validation prc-auc = 0.392634
Epoch 142
Validation prc-auc = 0.393983
Epoch 143
Validation prc-auc = 0.387786
Epoch 144
Loss = 9.1392e-02, PNorm = 25.2207, GNorm = 0.5578, lr_0 = 7.9106e-04
Validation prc-auc = 0.399917
Epoch 145
Validation prc-auc = 0.420980
Epoch 146
Validation prc-auc = 0.450583
Epoch 147
Validation prc-auc = 0.460418
Epoch 148
Validation prc-auc = 0.449365
Epoch 149
Loss = 1.5941e-01, PNorm = 25.2997, GNorm = 1.4126, lr_0 = 7.8430e-04
Validation prc-auc = 0.415887
Epoch 150
Validation prc-auc = 0.381987
Epoch 151
Validation prc-auc = 0.374452
Epoch 152
Validation prc-auc = 0.370964
Epoch 153
Validation prc-auc = 0.370096
Epoch 154
Loss = 6.7514e-02, PNorm = 25.3805, GNorm = 1.3213, lr_0 = 7.7759e-04
Validation prc-auc = 0.371009
Epoch 155
Validation prc-auc = 0.369163
Epoch 156
Validation prc-auc = 0.361731
Epoch 157
Validation prc-auc = 0.345786
Epoch 158
Validation prc-auc = 0.348883
Epoch 159
Loss = 1.2650e-01, PNorm = 25.4565, GNorm = 1.7022, lr_0 = 7.7095e-04
Validation prc-auc = 0.374687
Epoch 160
Validation prc-auc = 0.392146
Epoch 161
Validation prc-auc = 0.342366
Epoch 162
Validation prc-auc = 0.356556
Epoch 163
Validation prc-auc = 0.354386
Epoch 164
Loss = 8.2514e-02, PNorm = 25.5290, GNorm = 0.9260, lr_0 = 7.6436e-04
Validation prc-auc = 0.348287
Epoch 165
Validation prc-auc = 0.359838
Epoch 166
Validation prc-auc = 0.359078
Epoch 167
Validation prc-auc = 0.352087
Epoch 168
Validation prc-auc = 0.355551
Epoch 169
Loss = 6.9367e-02, PNorm = 25.5987, GNorm = 1.2518, lr_0 = 7.5782e-04
Validation prc-auc = 0.360823
Epoch 170
Validation prc-auc = 0.369933
Epoch 171
Validation prc-auc = 0.370647
Epoch 172
Validation prc-auc = 0.369358
Epoch 173
Validation prc-auc = 0.365929
Epoch 174
Loss = 9.8330e-02, PNorm = 25.6653, GNorm = 0.4425, lr_0 = 7.5134e-04
Validation prc-auc = 0.356127
Epoch 175
Validation prc-auc = 0.350814
Epoch 176
Validation prc-auc = 0.345022
Epoch 177
Validation prc-auc = 0.355751
Epoch 178
Validation prc-auc = 0.334804
Epoch 179
Loss = 3.4816e-02, PNorm = 25.7350, GNorm = 0.3135, lr_0 = 7.4492e-04
Validation prc-auc = 0.337009
Epoch 180
Validation prc-auc = 0.336567
Epoch 181
Validation prc-auc = 0.331555
Epoch 182
Validation prc-auc = 0.317014
Epoch 183
Validation prc-auc = 0.308172
Epoch 184
Loss = 6.8054e-02, PNorm = 25.8042, GNorm = 1.0699, lr_0 = 7.3855e-04
Validation prc-auc = 0.310425
Epoch 185
Validation prc-auc = 0.332376
Epoch 186
Validation prc-auc = 0.324655
Epoch 187
Validation prc-auc = 0.322357
Epoch 188
Validation prc-auc = 0.329297
Epoch 189
Loss = 5.9369e-02, PNorm = 25.8764, GNorm = 0.3097, lr_0 = 7.3224e-04
Validation prc-auc = 0.333936
Epoch 190
Validation prc-auc = 0.327058
Epoch 191
Validation prc-auc = 0.332238
Epoch 192
Validation prc-auc = 0.343246
Epoch 193
Validation prc-auc = 0.354699
Epoch 194
Loss = 7.9996e-02, PNorm = 25.9376, GNorm = 1.1164, lr_0 = 7.2598e-04
Validation prc-auc = 0.353674
Epoch 195
Validation prc-auc = 0.366272
Epoch 196
Validation prc-auc = 0.360272
Epoch 197
Validation prc-auc = 0.354765
Epoch 198
Validation prc-auc = 0.352415
Epoch 199
Loss = 6.5168e-02, PNorm = 25.9996, GNorm = 1.0637, lr_0 = 7.1977e-04
Validation prc-auc = 0.334065
Epoch 200
Validation prc-auc = 0.331811
Epoch 201
Validation prc-auc = 0.337158
Epoch 202
Validation prc-auc = 0.344294
Epoch 203
Validation prc-auc = 0.339075
Epoch 204
Loss = 4.1073e-02, PNorm = 26.0684, GNorm = 0.6239, lr_0 = 7.1362e-04
Validation prc-auc = 0.338579
Epoch 205
Validation prc-auc = 0.392592
Epoch 206
Validation prc-auc = 0.350013
Epoch 207
Validation prc-auc = 0.353014
Epoch 208
Validation prc-auc = 0.350441
Epoch 209
Loss = 1.0914e-01, PNorm = 26.1468, GNorm = 1.4172, lr_0 = 7.0752e-04
Validation prc-auc = 0.348151
Epoch 210
Validation prc-auc = 0.319019
Epoch 211
Validation prc-auc = 0.322200
Epoch 212
Validation prc-auc = 0.320239
Epoch 213
Validation prc-auc = 0.321126
Epoch 214
Loss = 7.8191e-02, PNorm = 26.2294, GNorm = 1.6839, lr_0 = 7.0147e-04
Validation prc-auc = 0.326986
Epoch 215
Validation prc-auc = 0.348190
Epoch 216
Validation prc-auc = 0.340204
Epoch 217
Validation prc-auc = 0.347615
Epoch 218
Validation prc-auc = 0.349522
Epoch 219
Loss = 2.4035e-02, PNorm = 26.3073, GNorm = 0.2292, lr_0 = 6.9548e-04
Validation prc-auc = 0.345849
Epoch 220
Validation prc-auc = 0.339397
Epoch 221
Validation prc-auc = 0.352366
Epoch 222
Validation prc-auc = 0.346937
Epoch 223
Validation prc-auc = 0.385045
Epoch 224
Loss = 5.5493e-02, PNorm = 26.3662, GNorm = 1.1975, lr_0 = 6.8953e-04
Validation prc-auc = 0.396522
Epoch 225
Validation prc-auc = 0.403281
Epoch 226
Validation prc-auc = 0.349449
Epoch 227
Validation prc-auc = 0.337146
Epoch 228
Validation prc-auc = 0.324969
Epoch 229
Loss = 4.5834e-02, PNorm = 26.4206, GNorm = 0.8883, lr_0 = 6.8364e-04
Validation prc-auc = 0.315652
Epoch 230
Validation prc-auc = 0.367584
Epoch 231
Validation prc-auc = 0.356921
Epoch 232
Validation prc-auc = 0.357227
Epoch 233
Validation prc-auc = 0.382757
Epoch 234
Loss = 5.6888e-02, PNorm = 26.4807, GNorm = 0.5458, lr_0 = 6.7779e-04
Validation prc-auc = 0.388382
Epoch 235
Validation prc-auc = 0.386227
Epoch 236
Validation prc-auc = 0.385835
Epoch 237
Validation prc-auc = 0.378525
Epoch 238
Validation prc-auc = 0.400428
Epoch 239
Loss = 6.6259e-02, PNorm = 26.5336, GNorm = 0.7369, lr_0 = 6.7200e-04
Validation prc-auc = 0.399293
Epoch 240
Validation prc-auc = 0.349609
Epoch 241
Validation prc-auc = 0.342447
Epoch 242
Validation prc-auc = 0.348447
Epoch 243
Validation prc-auc = 0.351972
Epoch 244
Loss = 4.5279e-02, PNorm = 26.5882, GNorm = 0.9404, lr_0 = 6.6625e-04
Validation prc-auc = 0.365985
Epoch 245
Validation prc-auc = 0.364853
Epoch 246
Validation prc-auc = 0.357690
Epoch 247
Validation prc-auc = 0.358291
Epoch 248
Validation prc-auc = 0.358063
Epoch 249
Loss = 5.8025e-02, PNorm = 26.6378, GNorm = 0.9977, lr_0 = 6.6056e-04
Validation prc-auc = 0.358174
Epoch 250
Validation prc-auc = 0.353182
Epoch 251
Validation prc-auc = 0.351764
Epoch 252
Validation prc-auc = 0.410651
Epoch 253
Validation prc-auc = 0.400912
Epoch 254
Loss = 4.0840e-02, PNorm = 26.6861, GNorm = 1.4020, lr_0 = 6.5491e-04
Validation prc-auc = 0.392861
Epoch 255
Validation prc-auc = 0.397023
Epoch 256
Validation prc-auc = 0.403473
Epoch 257
Validation prc-auc = 0.406232
Epoch 258
Validation prc-auc = 0.399950
Epoch 259
Loss = 7.1121e-02, PNorm = 26.7374, GNorm = 0.8430, lr_0 = 6.4931e-04
Validation prc-auc = 0.402128
Epoch 260
Validation prc-auc = 0.414884
Epoch 261
Validation prc-auc = 0.412384
Epoch 262
Validation prc-auc = 0.409568
Epoch 263
Validation prc-auc = 0.407490
Epoch 264
Loss = 1.6647e-02, PNorm = 26.7847, GNorm = 0.1732, lr_0 = 6.4376e-04
Validation prc-auc = 0.408336
Epoch 265
Validation prc-auc = 0.408336
Epoch 266
Validation prc-auc = 0.406951
Epoch 267
Validation prc-auc = 0.408456
Epoch 268
Validation prc-auc = 0.409325
Epoch 269
Loss = 8.0630e-02, PNorm = 26.8247, GNorm = 1.0585, lr_0 = 6.3826e-04
Validation prc-auc = 0.409952
Epoch 270
Validation prc-auc = 0.410007
Epoch 271
Validation prc-auc = 0.419795
Epoch 272
Validation prc-auc = 0.367340
Epoch 273
Validation prc-auc = 0.369405
Epoch 274
Loss = 4.4181e-02, PNorm = 26.8699, GNorm = 1.3766, lr_0 = 6.3280e-04
Validation prc-auc = 0.371160
Epoch 275
Validation prc-auc = 0.368512
Epoch 276
Validation prc-auc = 0.365294
Epoch 277
Validation prc-auc = 0.362858
Epoch 278
Validation prc-auc = 0.358791
Epoch 279
Loss = 4.6628e-02, PNorm = 26.9189, GNorm = 1.0159, lr_0 = 6.2739e-04
Validation prc-auc = 0.344415
Epoch 280
Validation prc-auc = 0.343508
Epoch 281
Validation prc-auc = 0.344324
Epoch 282
Validation prc-auc = 0.393864
Epoch 283
Validation prc-auc = 0.388524
Epoch 284
Loss = 6.3315e-02, PNorm = 26.9636, GNorm = 1.9090, lr_0 = 6.2203e-04
Validation prc-auc = 0.378969
Epoch 285
Validation prc-auc = 0.386094
Epoch 286
Validation prc-auc = 0.337772
Epoch 287
Validation prc-auc = 0.341780
Epoch 288
Validation prc-auc = 0.354346
Epoch 289
Loss = 8.7183e-02, PNorm = 27.0128, GNorm = 2.0899, lr_0 = 6.1671e-04
Validation prc-auc = 0.405689
Epoch 290
Validation prc-auc = 0.395711
Epoch 291
Validation prc-auc = 0.382127
Epoch 292
Validation prc-auc = 0.374210
Epoch 293
Validation prc-auc = 0.390946
Epoch 294
Loss = 4.2819e-02, PNorm = 27.0655, GNorm = 1.5031, lr_0 = 6.1144e-04
Validation prc-auc = 0.396747
Epoch 295
Validation prc-auc = 0.399697
Epoch 296
Validation prc-auc = 0.408709
Epoch 297
Validation prc-auc = 0.397341
Epoch 298
Validation prc-auc = 0.415548
Epoch 299
Loss = 4.7991e-02, PNorm = 27.1238, GNorm = 0.6890, lr_0 = 6.0621e-04
Validation prc-auc = 0.405039
Model 0 best validation prc-auc = 0.532623 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.517837
Ensemble test prc-auc = 0.517837
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.280528
Epoch 1
Validation prc-auc = 0.521566
Epoch 2
Validation prc-auc = 0.498380
Epoch 3
Validation prc-auc = 0.455618
Epoch 4
Loss = 5.9815e-01, PNorm = 22.4091, GNorm = 3.7286, lr_0 = 6.5000e-04
Validation prc-auc = 0.425524
Epoch 5
Validation prc-auc = 0.431046
Epoch 6
Validation prc-auc = 0.497792
Epoch 7
Validation prc-auc = 0.435667
Epoch 8
Validation prc-auc = 0.427062
Epoch 9
Loss = 4.4562e-01, PNorm = 22.4858, GNorm = 4.7942, lr_0 = 9.9743e-04
Validation prc-auc = 0.425640
Epoch 10
Validation prc-auc = 0.433663
Epoch 11
Validation prc-auc = 0.466533
Epoch 12
Validation prc-auc = 0.439453
Epoch 13
Validation prc-auc = 0.330220
Epoch 14
Loss = 4.2278e-01, PNorm = 22.6046, GNorm = 3.9886, lr_0 = 9.8890e-04
Validation prc-auc = 0.313568
Epoch 15
Validation prc-auc = 0.348966
Epoch 16
Validation prc-auc = 0.365352
Epoch 17
Validation prc-auc = 0.454126
Epoch 18
Validation prc-auc = 0.407563
Epoch 19
Loss = 2.7473e-01, PNorm = 22.7215, GNorm = 2.0097, lr_0 = 9.8045e-04
Validation prc-auc = 0.416568
Epoch 20
Validation prc-auc = 0.407094
Epoch 21
Validation prc-auc = 0.415327
Epoch 22
Validation prc-auc = 0.458307
Epoch 23
Validation prc-auc = 0.428428
Epoch 24
Loss = 3.9554e-01, PNorm = 22.8299, GNorm = 2.4620, lr_0 = 9.7207e-04
Validation prc-auc = 0.411366
Epoch 25
Validation prc-auc = 0.382490
Epoch 26
Validation prc-auc = 0.380442
Epoch 27
Validation prc-auc = 0.368754
Epoch 28
Validation prc-auc = 0.358155
Epoch 29
Loss = 3.0673e-01, PNorm = 22.9321, GNorm = 1.9532, lr_0 = 9.6376e-04
Validation prc-auc = 0.342289
Epoch 30
Validation prc-auc = 0.369493
Epoch 31
Validation prc-auc = 0.379684
Epoch 32
Validation prc-auc = 0.383289
Epoch 33
Validation prc-auc = 0.381951
Epoch 34
Loss = 2.7741e-01, PNorm = 23.0396, GNorm = 1.5118, lr_0 = 9.5552e-04
Validation prc-auc = 0.360012
Epoch 35
Validation prc-auc = 0.358639
Epoch 36
Validation prc-auc = 0.387878
Epoch 37
Validation prc-auc = 0.404365
Epoch 38
Validation prc-auc = 0.420398
Epoch 39
Loss = 3.0491e-01, PNorm = 23.1511, GNorm = 1.6593, lr_0 = 9.4735e-04
Validation prc-auc = 0.392892
Epoch 40
Validation prc-auc = 0.379546
Epoch 41
Validation prc-auc = 0.372365
Epoch 42
Validation prc-auc = 0.323121
Epoch 43
Validation prc-auc = 0.299369
Epoch 44
Loss = 2.7489e-01, PNorm = 23.2628, GNorm = 1.7480, lr_0 = 9.3925e-04
Validation prc-auc = 0.276988
Epoch 45
Validation prc-auc = 0.318343
Epoch 46
Validation prc-auc = 0.337410
Epoch 47
Validation prc-auc = 0.316178
Epoch 48
Validation prc-auc = 0.324942
Epoch 49
Loss = 2.2090e-01, PNorm = 23.3826, GNorm = 2.6811, lr_0 = 9.3122e-04
Validation prc-auc = 0.310057
Epoch 50
Validation prc-auc = 0.284605
Epoch 51
Validation prc-auc = 0.289281
Epoch 52
Validation prc-auc = 0.311712
Epoch 53
Validation prc-auc = 0.346179
Epoch 54
Loss = 1.4801e-01, PNorm = 23.5100, GNorm = 2.5506, lr_0 = 9.2326e-04
Validation prc-auc = 0.346141
Epoch 55
Validation prc-auc = 0.345655
Epoch 56
Validation prc-auc = 0.368404
Epoch 57
Validation prc-auc = 0.365784
Epoch 58
Validation prc-auc = 0.375808
Epoch 59
Loss = 1.5339e-01, PNorm = 23.6262, GNorm = 0.9027, lr_0 = 9.1537e-04
Validation prc-auc = 0.326341
Epoch 60
Validation prc-auc = 0.318522
Epoch 61
Validation prc-auc = 0.307788
Epoch 62
Validation prc-auc = 0.295053
Epoch 63
Validation prc-auc = 0.295583
Epoch 64
Loss = 2.0094e-01, PNorm = 23.7379, GNorm = 1.2093, lr_0 = 9.0754e-04
Validation prc-auc = 0.308459
Epoch 65
Validation prc-auc = 0.330169
Epoch 66
Validation prc-auc = 0.337827
Epoch 67
Validation prc-auc = 0.349806
Epoch 68
Validation prc-auc = 0.346099
Epoch 69
Loss = 1.3931e-01, PNorm = 23.8368, GNorm = 1.0855, lr_0 = 8.9978e-04
Validation prc-auc = 0.334296
Epoch 70
Validation prc-auc = 0.322086
Epoch 71
Validation prc-auc = 0.316202
Epoch 72
Validation prc-auc = 0.317844
Epoch 73
Validation prc-auc = 0.304420
Epoch 74
Loss = 1.9005e-01, PNorm = 23.9249, GNorm = 1.3446, lr_0 = 8.9209e-04
Validation prc-auc = 0.325306
Epoch 75
Validation prc-auc = 0.334843
Epoch 76
Validation prc-auc = 0.340360
Epoch 77
Validation prc-auc = 0.352735
Epoch 78
Validation prc-auc = 0.375269
Epoch 79
Loss = 1.0978e-01, PNorm = 24.0238, GNorm = 1.6442, lr_0 = 8.8447e-04
Validation prc-auc = 0.367236
Epoch 80
Validation prc-auc = 0.368847
Epoch 81
Validation prc-auc = 0.386851
Epoch 82
Validation prc-auc = 0.342221
Epoch 83
Validation prc-auc = 0.324581
Epoch 84
Loss = 1.5067e-01, PNorm = 24.1234, GNorm = 1.4529, lr_0 = 8.7691e-04
Validation prc-auc = 0.314275
Epoch 85
Validation prc-auc = 0.345124
Epoch 86
Validation prc-auc = 0.336336
Epoch 87
Validation prc-auc = 0.352331
Epoch 88
Validation prc-auc = 0.385927
Epoch 89
Loss = 1.2561e-01, PNorm = 24.2329, GNorm = 1.0805, lr_0 = 8.6941e-04
Validation prc-auc = 0.415627
Epoch 90
Validation prc-auc = 0.421079
Epoch 91
Validation prc-auc = 0.413318
Epoch 92
Validation prc-auc = 0.411684
Epoch 93
Validation prc-auc = 0.417222
Epoch 94
Loss = 2.4082e-01, PNorm = 24.3294, GNorm = 2.9492, lr_0 = 8.6198e-04
Validation prc-auc = 0.412248
Epoch 95
Validation prc-auc = 0.428431
Epoch 96
Validation prc-auc = 0.422713
Epoch 97
Validation prc-auc = 0.427024
Epoch 98
Validation prc-auc = 0.408741
Epoch 99
Loss = 1.3912e-01, PNorm = 24.4220, GNorm = 1.1517, lr_0 = 8.5461e-04
Validation prc-auc = 0.383445
Epoch 100
Validation prc-auc = 0.375900
Epoch 101
Validation prc-auc = 0.328143
Epoch 102
Validation prc-auc = 0.312719
Epoch 103
Validation prc-auc = 0.307782
Epoch 104
Loss = 1.7339e-01, PNorm = 24.5279, GNorm = 1.7357, lr_0 = 8.4730e-04
Validation prc-auc = 0.298624
Epoch 105
Validation prc-auc = 0.297914
Epoch 106
Validation prc-auc = 0.326711
Epoch 107
Validation prc-auc = 0.328237
Epoch 108
Validation prc-auc = 0.307035
Epoch 109
Loss = 2.0841e-01, PNorm = 24.6250, GNorm = 1.8765, lr_0 = 8.4006e-04
Validation prc-auc = 0.356847
Epoch 110
Validation prc-auc = 0.368337
Epoch 111
Validation prc-auc = 0.372654
Epoch 112
Validation prc-auc = 0.383318
Epoch 113
Validation prc-auc = 0.387478
Epoch 114
Loss = 1.2453e-01, PNorm = 24.7126, GNorm = 1.1493, lr_0 = 8.3288e-04
Validation prc-auc = 0.386897
Epoch 115
Validation prc-auc = 0.332317
Epoch 116
Validation prc-auc = 0.312758
Epoch 117
Validation prc-auc = 0.313495
Epoch 118
Validation prc-auc = 0.316835
Epoch 119
Loss = 5.8875e-02, PNorm = 24.7956, GNorm = 0.7397, lr_0 = 8.2576e-04
Validation prc-auc = 0.372009
Epoch 120
Validation prc-auc = 0.378061
Epoch 121
Validation prc-auc = 0.333939
Epoch 122
Validation prc-auc = 0.338616
Epoch 123
Validation prc-auc = 0.315389
Epoch 124
Loss = 1.2591e-01, PNorm = 24.8749, GNorm = 0.7819, lr_0 = 8.1870e-04
Validation prc-auc = 0.302469
Epoch 125
Validation prc-auc = 0.293776
Epoch 126
Validation prc-auc = 0.298413
Epoch 127
Validation prc-auc = 0.297018
Epoch 128
Validation prc-auc = 0.300649
Epoch 129
Loss = 1.3149e-01, PNorm = 24.9616, GNorm = 1.8064, lr_0 = 8.1170e-04
Validation prc-auc = 0.300922
Epoch 130
Validation prc-auc = 0.301527
Epoch 131
Validation prc-auc = 0.349959
Epoch 132
Validation prc-auc = 0.371183
Epoch 133
Validation prc-auc = 0.379406
Epoch 134
Loss = 6.0213e-02, PNorm = 25.0579, GNorm = 0.4144, lr_0 = 8.0476e-04
Validation prc-auc = 0.392554
Epoch 135
Validation prc-auc = 0.400347
Epoch 136
Validation prc-auc = 0.405990
Epoch 137
Validation prc-auc = 0.424662
Epoch 138
Validation prc-auc = 0.427077
Epoch 139
Loss = 5.7439e-02, PNorm = 25.1398, GNorm = 0.5186, lr_0 = 7.9788e-04
Validation prc-auc = 0.420447
Epoch 140
Validation prc-auc = 0.418215
Epoch 141
Validation prc-auc = 0.425859
Epoch 142
Validation prc-auc = 0.415781
Epoch 143
Validation prc-auc = 0.408933
Epoch 144
Loss = 8.0273e-02, PNorm = 25.2102, GNorm = 0.5128, lr_0 = 7.9106e-04
Validation prc-auc = 0.399536
Epoch 145
Validation prc-auc = 0.386139
Epoch 146
Validation prc-auc = 0.341259
Epoch 147
Validation prc-auc = 0.345742
Epoch 148
Validation prc-auc = 0.305464
Epoch 149
Loss = 1.4500e-01, PNorm = 25.2876, GNorm = 1.1102, lr_0 = 7.8430e-04
Validation prc-auc = 0.322041
Epoch 150
Validation prc-auc = 0.318028
Epoch 151
Validation prc-auc = 0.310413
Epoch 152
Validation prc-auc = 0.320591
Epoch 153
Validation prc-auc = 0.372219
Epoch 154
Loss = 3.2108e-02, PNorm = 25.3566, GNorm = 0.4849, lr_0 = 7.7759e-04
Validation prc-auc = 0.374247
Epoch 155
Validation prc-auc = 0.362922
Epoch 156
Validation prc-auc = 0.375886
Epoch 157
Validation prc-auc = 0.394374
Epoch 158
Validation prc-auc = 0.391505
Epoch 159
Loss = 6.0690e-02, PNorm = 25.4293, GNorm = 1.0104, lr_0 = 7.7095e-04
Validation prc-auc = 0.388170
Epoch 160
Validation prc-auc = 0.385538
Epoch 161
Validation prc-auc = 0.387468
Epoch 162
Validation prc-auc = 0.388052
Epoch 163
Validation prc-auc = 0.402622
Epoch 164
Loss = 1.1358e-01, PNorm = 25.5056, GNorm = 1.6464, lr_0 = 7.6436e-04
Validation prc-auc = 0.401400
Epoch 165
Validation prc-auc = 0.397189
Epoch 166
Validation prc-auc = 0.379540
Epoch 167
Validation prc-auc = 0.316815
Epoch 168
Validation prc-auc = 0.294319
Epoch 169
Loss = 9.8792e-02, PNorm = 25.5789, GNorm = 0.7024, lr_0 = 7.5782e-04
Validation prc-auc = 0.293091
Epoch 170
Validation prc-auc = 0.269283
Epoch 171
Validation prc-auc = 0.281633
Epoch 172
Validation prc-auc = 0.289409
Epoch 173
Validation prc-auc = 0.396422
Epoch 174
Loss = 9.2975e-02, PNorm = 25.6617, GNorm = 1.1262, lr_0 = 7.5134e-04
Validation prc-auc = 0.403236
Epoch 175
Validation prc-auc = 0.408029
Epoch 176
Validation prc-auc = 0.409885
Epoch 177
Validation prc-auc = 0.407766
Epoch 178
Validation prc-auc = 0.386621
Epoch 179
Loss = 5.3155e-02, PNorm = 25.7390, GNorm = 0.5946, lr_0 = 7.4492e-04
Validation prc-auc = 0.370000
Epoch 180
Validation prc-auc = 0.381783
Epoch 181
Validation prc-auc = 0.383012
Epoch 182
Validation prc-auc = 0.403511
Epoch 183
Validation prc-auc = 0.384097
Epoch 184
Loss = 7.7402e-02, PNorm = 25.8062, GNorm = 1.1144, lr_0 = 7.3855e-04
Validation prc-auc = 0.380516
Epoch 185
Validation prc-auc = 0.379865
Epoch 186
Validation prc-auc = 0.382947
Epoch 187
Validation prc-auc = 0.360910
Epoch 188
Validation prc-auc = 0.366331
Epoch 189
Loss = 1.1256e-01, PNorm = 25.8729, GNorm = 1.3889, lr_0 = 7.3224e-04
Validation prc-auc = 0.377712
Epoch 190
Validation prc-auc = 0.408966
Epoch 191
Validation prc-auc = 0.410481
Epoch 192
Validation prc-auc = 0.401843
Epoch 193
Validation prc-auc = 0.385374
Epoch 194
Loss = 1.6510e-01, PNorm = 25.9325, GNorm = 1.8531, lr_0 = 7.2598e-04
Validation prc-auc = 0.383391
Epoch 195
Validation prc-auc = 0.377005
Epoch 196
Validation prc-auc = 0.389496
Epoch 197
Validation prc-auc = 0.396819
Epoch 198
Validation prc-auc = 0.385639
Epoch 199
Loss = 1.3992e-01, PNorm = 25.9958, GNorm = 0.9614, lr_0 = 7.1977e-04
Validation prc-auc = 0.404629
Epoch 200
Validation prc-auc = 0.425582
Epoch 201
Validation prc-auc = 0.432209
Epoch 202
Validation prc-auc = 0.435523
Epoch 203
Validation prc-auc = 0.410954
Epoch 204
Loss = 7.0721e-02, PNorm = 26.0572, GNorm = 1.1946, lr_0 = 7.1362e-04
Validation prc-auc = 0.402331
Epoch 205
Validation prc-auc = 0.398411
Epoch 206
Validation prc-auc = 0.395745
Epoch 207
Validation prc-auc = 0.383147
Epoch 208
Validation prc-auc = 0.379858
Epoch 209
Loss = 7.3390e-02, PNorm = 26.1177, GNorm = 0.8933, lr_0 = 7.0752e-04
Validation prc-auc = 0.396016
Epoch 210
Validation prc-auc = 0.392703
Epoch 211
Validation prc-auc = 0.387325
Epoch 212
Validation prc-auc = 0.373914
Epoch 213
Validation prc-auc = 0.373965
Epoch 214
Loss = 3.2435e-02, PNorm = 26.1824, GNorm = 0.4601, lr_0 = 7.0147e-04
Validation prc-auc = 0.372941
Epoch 215
Validation prc-auc = 0.371740
Epoch 216
Validation prc-auc = 0.372784
Epoch 217
Validation prc-auc = 0.374818
Epoch 218
Validation prc-auc = 0.384097
Epoch 219
Loss = 7.3830e-02, PNorm = 26.2407, GNorm = 0.6759, lr_0 = 6.9548e-04
Validation prc-auc = 0.390489
Epoch 220
Validation prc-auc = 0.392796
Epoch 221
Validation prc-auc = 0.397050
Epoch 222
Validation prc-auc = 0.397797
Epoch 223
Validation prc-auc = 0.398228
Epoch 224
Loss = 5.5998e-02, PNorm = 26.3016, GNorm = 0.2304, lr_0 = 6.8953e-04
Validation prc-auc = 0.379295
Epoch 225
Validation prc-auc = 0.373100
Epoch 226
Validation prc-auc = 0.373983
Epoch 227
Validation prc-auc = 0.381723
Epoch 228
Validation prc-auc = 0.398949
Epoch 229
Loss = 3.7335e-02, PNorm = 26.3523, GNorm = 0.5755, lr_0 = 6.8364e-04
Validation prc-auc = 0.399841
Epoch 230
Validation prc-auc = 0.398681
Epoch 231
Validation prc-auc = 0.387375
Epoch 232
Validation prc-auc = 0.389820
Epoch 233
Validation prc-auc = 0.359038
Epoch 234
Loss = 9.1802e-02, PNorm = 26.4045, GNorm = 0.7920, lr_0 = 6.7779e-04
Validation prc-auc = 0.383702
Epoch 235
Validation prc-auc = 0.394296
Epoch 236
Validation prc-auc = 0.390836
Epoch 237
Validation prc-auc = 0.385474
Epoch 238
Validation prc-auc = 0.402189
Epoch 239
Loss = 3.4422e-02, PNorm = 26.4683, GNorm = 0.5835, lr_0 = 6.7200e-04
Validation prc-auc = 0.379595
Epoch 240
Validation prc-auc = 0.378690
Epoch 241
Validation prc-auc = 0.379083
Epoch 242
Validation prc-auc = 0.401891
Epoch 243
Validation prc-auc = 0.391427
Epoch 244
Loss = 1.8472e-01, PNorm = 26.5354, GNorm = 1.9975, lr_0 = 6.6625e-04
Validation prc-auc = 0.406984
Epoch 245
Validation prc-auc = 0.417594
Epoch 246
Validation prc-auc = 0.392120
Epoch 247
Validation prc-auc = 0.336675
Epoch 248
Validation prc-auc = 0.328244
Epoch 249
Loss = 3.5139e-02, PNorm = 26.5953, GNorm = 0.5365, lr_0 = 6.6056e-04
Validation prc-auc = 0.320939
Epoch 250
Validation prc-auc = 0.313108
Epoch 251
Validation prc-auc = 0.356752
Epoch 252
Validation prc-auc = 0.382515
Epoch 253
Validation prc-auc = 0.396684
Epoch 254
Loss = 5.2462e-02, PNorm = 26.6549, GNorm = 0.8305, lr_0 = 6.5491e-04
Validation prc-auc = 0.439404
Epoch 255
Validation prc-auc = 0.440308
Epoch 256
Validation prc-auc = 0.438192
Epoch 257
Validation prc-auc = 0.439423
Epoch 258
Validation prc-auc = 0.443223
Epoch 259
Loss = 4.0327e-02, PNorm = 26.7157, GNorm = 0.9972, lr_0 = 6.4931e-04
Validation prc-auc = 0.449152
Epoch 260
Validation prc-auc = 0.445682
Epoch 261
Validation prc-auc = 0.445467
Epoch 262
Validation prc-auc = 0.448745
Epoch 263
Validation prc-auc = 0.447467
Epoch 264
Loss = 8.2569e-02, PNorm = 26.7669, GNorm = 0.9870, lr_0 = 6.4376e-04
Validation prc-auc = 0.458875
Epoch 265
Validation prc-auc = 0.456989
Epoch 266
Validation prc-auc = 0.454972
Epoch 267
Validation prc-auc = 0.422610
Epoch 268
Validation prc-auc = 0.418430
Epoch 269
Loss = 7.8097e-02, PNorm = 26.8151, GNorm = 1.9090, lr_0 = 6.3826e-04
Validation prc-auc = 0.417895
Epoch 270
Validation prc-auc = 0.418383
Epoch 271
Validation prc-auc = 0.419866
Epoch 272
Validation prc-auc = 0.420122
Epoch 273
Validation prc-auc = 0.433860
Epoch 274
Loss = 5.0654e-02, PNorm = 26.8610, GNorm = 0.9206, lr_0 = 6.3280e-04
Validation prc-auc = 0.426413
Epoch 275
Validation prc-auc = 0.413948
Epoch 276
Validation prc-auc = 0.405455
Epoch 277
Validation prc-auc = 0.396514
Epoch 278
Validation prc-auc = 0.398626
Epoch 279
Loss = 5.6651e-02, PNorm = 26.9126, GNorm = 1.3166, lr_0 = 6.2739e-04
Validation prc-auc = 0.407940
Epoch 280
Validation prc-auc = 0.421551
Epoch 281
Validation prc-auc = 0.397850
Epoch 282
Validation prc-auc = 0.348455
Epoch 283
Validation prc-auc = 0.336527
Epoch 284
Loss = 6.8860e-02, PNorm = 26.9688, GNorm = 1.3362, lr_0 = 6.2203e-04
Validation prc-auc = 0.334570
Epoch 285
Validation prc-auc = 0.337379
Epoch 286
Validation prc-auc = 0.340748
Epoch 287
Validation prc-auc = 0.335428
Epoch 288
Validation prc-auc = 0.411430
Epoch 289
Loss = 4.2438e-02, PNorm = 27.0253, GNorm = 0.7639, lr_0 = 6.1671e-04
Validation prc-auc = 0.409272
Epoch 290
Validation prc-auc = 0.405750
Epoch 291
Validation prc-auc = 0.404769
Epoch 292
Validation prc-auc = 0.394262
Epoch 293
Validation prc-auc = 0.384285
Epoch 294
Loss = 7.8030e-02, PNorm = 27.0784, GNorm = 1.3720, lr_0 = 6.1144e-04
Validation prc-auc = 0.380220
Epoch 295
Validation prc-auc = 0.385250
Epoch 296
Validation prc-auc = 0.401126
Epoch 297
Validation prc-auc = 0.399423
Epoch 298
Validation prc-auc = 0.418552
Epoch 299
Loss = 3.9405e-02, PNorm = 27.1433, GNorm = 0.5336, lr_0 = 6.0621e-04
Validation prc-auc = 0.401587
Model 0 best validation prc-auc = 0.521566 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.529420
Ensemble test prc-auc = 0.529420
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.163403
Epoch 1
Validation prc-auc = 0.457224
Epoch 2
Validation prc-auc = 0.479105
Epoch 3
Validation prc-auc = 0.433138
Epoch 4
Loss = 6.1663e-01, PNorm = 22.4097, GNorm = 3.2556, lr_0 = 6.5000e-04
Validation prc-auc = 0.437329
Epoch 5
Validation prc-auc = 0.471792
Epoch 6
Validation prc-auc = 0.485472
Epoch 7
Validation prc-auc = 0.489022
Epoch 8
Validation prc-auc = 0.486654
Epoch 9
Loss = 4.1790e-01, PNorm = 22.4869, GNorm = 5.3991, lr_0 = 9.9743e-04
Validation prc-auc = 0.449372
Epoch 10
Validation prc-auc = 0.436941
Epoch 11
Validation prc-auc = 0.536117
Epoch 12
Validation prc-auc = 0.542052
Epoch 13
Validation prc-auc = 0.511531
Epoch 14
Loss = 4.3464e-01, PNorm = 22.5975, GNorm = 2.3150, lr_0 = 9.8890e-04
Validation prc-auc = 0.493157
Epoch 15
Validation prc-auc = 0.473944
Epoch 16
Validation prc-auc = 0.457685
Epoch 17
Validation prc-auc = 0.442025
Epoch 18
Validation prc-auc = 0.431956
Epoch 19
Loss = 3.9603e-01, PNorm = 22.7038, GNorm = 2.1518, lr_0 = 9.8045e-04
Validation prc-auc = 0.437727
Epoch 20
Validation prc-auc = 0.448362
Epoch 21
Validation prc-auc = 0.419658
Epoch 22
Validation prc-auc = 0.420108
Epoch 23
Validation prc-auc = 0.446556
Epoch 24
Loss = 2.7499e-01, PNorm = 22.8098, GNorm = 2.4764, lr_0 = 9.7207e-04
Validation prc-auc = 0.417852
Epoch 25
Validation prc-auc = 0.399596
Epoch 26
Validation prc-auc = 0.392755
Epoch 27
Validation prc-auc = 0.396452
Epoch 28
Validation prc-auc = 0.403685
Epoch 29
Loss = 3.2512e-01, PNorm = 22.9133, GNorm = 2.3122, lr_0 = 9.6376e-04
Validation prc-auc = 0.395184
Epoch 30
Validation prc-auc = 0.392359
Epoch 31
Validation prc-auc = 0.390791
Epoch 32
Validation prc-auc = 0.401583
Epoch 33
Validation prc-auc = 0.383440
Epoch 34
Loss = 2.4117e-01, PNorm = 23.0175, GNorm = 3.0114, lr_0 = 9.5552e-04
Validation prc-auc = 0.372673
Epoch 35
Validation prc-auc = 0.407946
Epoch 36
Validation prc-auc = 0.429896
Epoch 37
Validation prc-auc = 0.416061
Epoch 38
Validation prc-auc = 0.384386
Epoch 39
Loss = 2.7213e-01, PNorm = 23.1210, GNorm = 1.5086, lr_0 = 9.4735e-04
Validation prc-auc = 0.385411
Epoch 40
Validation prc-auc = 0.387710
Epoch 41
Validation prc-auc = 0.388882
Epoch 42
Validation prc-auc = 0.399769
Epoch 43
Validation prc-auc = 0.388624
Epoch 44
Loss = 1.7422e-01, PNorm = 23.2263, GNorm = 1.6168, lr_0 = 9.3925e-04
Validation prc-auc = 0.352745
Epoch 45
Validation prc-auc = 0.346462
Epoch 46
Validation prc-auc = 0.361296
Epoch 47
Validation prc-auc = 0.375795
Epoch 48
Validation prc-auc = 0.406343
Epoch 49
Loss = 1.8504e-01, PNorm = 23.3401, GNorm = 2.5864, lr_0 = 9.3122e-04
Validation prc-auc = 0.398437
Epoch 50
Validation prc-auc = 0.317308
Epoch 51
Validation prc-auc = 0.342342
Epoch 52
Validation prc-auc = 0.345477
Epoch 53
Validation prc-auc = 0.343469
Epoch 54
Loss = 2.3047e-01, PNorm = 23.4527, GNorm = 1.8117, lr_0 = 9.2326e-04
Validation prc-auc = 0.321014
Epoch 55
Validation prc-auc = 0.326308
Epoch 56
Validation prc-auc = 0.339838
Epoch 57
Validation prc-auc = 0.352870
Epoch 58
Validation prc-auc = 0.374752
Epoch 59
Loss = 1.9784e-01, PNorm = 23.5604, GNorm = 1.8492, lr_0 = 9.1537e-04
Validation prc-auc = 0.370718
Epoch 60
Validation prc-auc = 0.373104
Epoch 61
Validation prc-auc = 0.383371
Epoch 62
Validation prc-auc = 0.382976
Epoch 63
Validation prc-auc = 0.379120
Epoch 64
Loss = 1.9544e-01, PNorm = 23.6717, GNorm = 2.4880, lr_0 = 9.0754e-04
Validation prc-auc = 0.364441
Epoch 65
Validation prc-auc = 0.363582
Epoch 66
Validation prc-auc = 0.405535
Epoch 67
Validation prc-auc = 0.443324
Epoch 68
Validation prc-auc = 0.443917
Epoch 69
Loss = 2.0149e-01, PNorm = 23.7752, GNorm = 1.8722, lr_0 = 8.9978e-04
Validation prc-auc = 0.451486
Epoch 70
Validation prc-auc = 0.431631
Epoch 71
Validation prc-auc = 0.421919
Epoch 72
Validation prc-auc = 0.403787
Epoch 73
Validation prc-auc = 0.402892
Epoch 74
Loss = 7.9853e-02, PNorm = 23.8751, GNorm = 0.8351, lr_0 = 8.9209e-04
Validation prc-auc = 0.397843
Epoch 75
Validation prc-auc = 0.432811
Epoch 76
Validation prc-auc = 0.439456
Epoch 77
Validation prc-auc = 0.444691
Epoch 78
Validation prc-auc = 0.426414
Epoch 79
Loss = 7.9270e-02, PNorm = 23.9745, GNorm = 0.9830, lr_0 = 8.8447e-04
Validation prc-auc = 0.415423
Epoch 80
Validation prc-auc = 0.425589
Epoch 81
Validation prc-auc = 0.431232
Epoch 82
Validation prc-auc = 0.435309
Epoch 83
Validation prc-auc = 0.424475
Epoch 84
Loss = 1.5679e-01, PNorm = 24.0786, GNorm = 1.0717, lr_0 = 8.7691e-04
Validation prc-auc = 0.424363
Epoch 85
Validation prc-auc = 0.429508
Epoch 86
Validation prc-auc = 0.438252
Epoch 87
Validation prc-auc = 0.431445
Epoch 88
Validation prc-auc = 0.403394
Epoch 89
Loss = 9.7576e-02, PNorm = 24.2024, GNorm = 1.1721, lr_0 = 8.6941e-04
Validation prc-auc = 0.383068
Epoch 90
Validation prc-auc = 0.347463
Epoch 91
Validation prc-auc = 0.355661
Epoch 92
Validation prc-auc = 0.367132
Epoch 93
Validation prc-auc = 0.387404
Epoch 94
Loss = 1.4399e-01, PNorm = 24.3188, GNorm = 1.8347, lr_0 = 8.6198e-04
Validation prc-auc = 0.378904
Epoch 95
Validation prc-auc = 0.325063
Epoch 96
Validation prc-auc = 0.316944
Epoch 97
Validation prc-auc = 0.330810
Epoch 98
Validation prc-auc = 0.318374
Epoch 99
Loss = 1.4205e-01, PNorm = 24.4301, GNorm = 1.0434, lr_0 = 8.5461e-04
Validation prc-auc = 0.298423
Epoch 100
Validation prc-auc = 0.293469
Epoch 101
Validation prc-auc = 0.366018
Epoch 102
Validation prc-auc = 0.379688
Epoch 103
Validation prc-auc = 0.400748
Epoch 104
Loss = 6.3688e-02, PNorm = 24.5354, GNorm = 0.8776, lr_0 = 8.4730e-04
Validation prc-auc = 0.402832
Epoch 105
Validation prc-auc = 0.389751
Epoch 106
Validation prc-auc = 0.384466
Epoch 107
Validation prc-auc = 0.418207
Epoch 108
Validation prc-auc = 0.411754
Epoch 109
Loss = 6.1322e-02, PNorm = 24.6408, GNorm = 0.8161, lr_0 = 8.4006e-04
Validation prc-auc = 0.402246
Epoch 110
Validation prc-auc = 0.402528
Epoch 111
Validation prc-auc = 0.404837
Epoch 112
Validation prc-auc = 0.408084
Epoch 113
Validation prc-auc = 0.392463
Epoch 114
Loss = 4.9403e-02, PNorm = 24.7402, GNorm = 0.8622, lr_0 = 8.3288e-04
Validation prc-auc = 0.384614
Epoch 115
Validation prc-auc = 0.381169
Epoch 116
Validation prc-auc = 0.388213
Epoch 117
Validation prc-auc = 0.407069
Epoch 118
Validation prc-auc = 0.435943
Epoch 119
Loss = 1.3820e-01, PNorm = 24.8385, GNorm = 1.4668, lr_0 = 8.2576e-04
Validation prc-auc = 0.419945
Epoch 120
Validation prc-auc = 0.406862
Epoch 121
Validation prc-auc = 0.382407
Epoch 122
Validation prc-auc = 0.376635
Epoch 123
Validation prc-auc = 0.399782
Epoch 124
Loss = 1.2376e-01, PNorm = 24.9317, GNorm = 1.5462, lr_0 = 8.1870e-04
Validation prc-auc = 0.419979
Epoch 125
Validation prc-auc = 0.431562
Epoch 126
Validation prc-auc = 0.426195
Epoch 127
Validation prc-auc = 0.415814
Epoch 128
Validation prc-auc = 0.367677
Epoch 129
Loss = 1.3559e-01, PNorm = 25.0184, GNorm = 2.0261, lr_0 = 8.1170e-04
Validation prc-auc = 0.374170
Epoch 130
Validation prc-auc = 0.326466
Epoch 131
Validation prc-auc = 0.320257
Epoch 132
Validation prc-auc = 0.320729
Epoch 133
Validation prc-auc = 0.317451
Epoch 134
Loss = 1.0149e-01, PNorm = 25.0966, GNorm = 1.3843, lr_0 = 8.0476e-04
Validation prc-auc = 0.311291
Epoch 135
Validation prc-auc = 0.305334
Epoch 136
Validation prc-auc = 0.309920
Epoch 137
Validation prc-auc = 0.330228
Epoch 138
Validation prc-auc = 0.333874
Epoch 139
Loss = 9.3743e-02, PNorm = 25.1835, GNorm = 1.1698, lr_0 = 7.9788e-04
Validation prc-auc = 0.344824
Epoch 140
Validation prc-auc = 0.332548
Epoch 141
Validation prc-auc = 0.324413
Epoch 142
Validation prc-auc = 0.330687
Epoch 143
Validation prc-auc = 0.333732
Epoch 144
Loss = 1.0485e-01, PNorm = 25.2677, GNorm = 1.0390, lr_0 = 7.9106e-04
Validation prc-auc = 0.338761
Epoch 145
Validation prc-auc = 0.320963
Epoch 146
Validation prc-auc = 0.315500
Epoch 147
Validation prc-auc = 0.311303
Epoch 148
Validation prc-auc = 0.307903
Epoch 149
Loss = 1.1403e-01, PNorm = 25.3486, GNorm = 1.1894, lr_0 = 7.8430e-04
Validation prc-auc = 0.301905
Epoch 150
Validation prc-auc = 0.303583
Epoch 151
Validation prc-auc = 0.295506
Epoch 152
Validation prc-auc = 0.290108
Epoch 153
Validation prc-auc = 0.297933
Epoch 154
Loss = 1.4709e-01, PNorm = 25.4246, GNorm = 2.0731, lr_0 = 7.7759e-04
Validation prc-auc = 0.381600
Epoch 155
Validation prc-auc = 0.422229
Epoch 156
Validation prc-auc = 0.429249
Epoch 157
Validation prc-auc = 0.450800
Epoch 158
Validation prc-auc = 0.426506
Epoch 159
Loss = 5.9938e-02, PNorm = 25.5092, GNorm = 1.1517, lr_0 = 7.7095e-04
Validation prc-auc = 0.421784
Epoch 160
Validation prc-auc = 0.388850
Epoch 161
Validation prc-auc = 0.377569
Epoch 162
Validation prc-auc = 0.336201
Epoch 163
Validation prc-auc = 0.323152
Epoch 164
Loss = 9.0014e-02, PNorm = 25.5966, GNorm = 1.1825, lr_0 = 7.6436e-04
Validation prc-auc = 0.326413
Epoch 165
Validation prc-auc = 0.322089
Epoch 166
Validation prc-auc = 0.318393
Epoch 167
Validation prc-auc = 0.326405
Epoch 168
Validation prc-auc = 0.332732
Epoch 169
Loss = 9.9886e-02, PNorm = 25.6865, GNorm = 1.0226, lr_0 = 7.5782e-04
Validation prc-auc = 0.370412
Epoch 170
Validation prc-auc = 0.374259
Epoch 171
Validation prc-auc = 0.376054
Epoch 172
Validation prc-auc = 0.384122
Epoch 173
Validation prc-auc = 0.409503
Epoch 174
Loss = 1.1563e-01, PNorm = 25.7726, GNorm = 1.3649, lr_0 = 7.5134e-04
Validation prc-auc = 0.398849
Epoch 175
Validation prc-auc = 0.397446
Epoch 176
Validation prc-auc = 0.371368
Epoch 177
Validation prc-auc = 0.390060
Epoch 178
Validation prc-auc = 0.399589
Epoch 179
Loss = 7.0839e-02, PNorm = 25.8566, GNorm = 1.4312, lr_0 = 7.4492e-04
Validation prc-auc = 0.411169
Epoch 180
Validation prc-auc = 0.415282
Epoch 181
Validation prc-auc = 0.406299
Epoch 182
Validation prc-auc = 0.367570
Epoch 183
Validation prc-auc = 0.355029
Epoch 184
Loss = 5.8983e-02, PNorm = 25.9322, GNorm = 0.5816, lr_0 = 7.3855e-04
Validation prc-auc = 0.353611
Epoch 185
Validation prc-auc = 0.363377
Epoch 186
Validation prc-auc = 0.378372
Epoch 187
Validation prc-auc = 0.386637
Epoch 188
Validation prc-auc = 0.387345
Epoch 189
Loss = 4.7482e-02, PNorm = 26.0102, GNorm = 0.9979, lr_0 = 7.3224e-04
Validation prc-auc = 0.391587
Epoch 190
Validation prc-auc = 0.392506
Epoch 191
Validation prc-auc = 0.395466
Epoch 192
Validation prc-auc = 0.377614
Epoch 193
Validation prc-auc = 0.398532
Epoch 194
Loss = 6.2748e-02, PNorm = 26.0811, GNorm = 1.3975, lr_0 = 7.2598e-04
Validation prc-auc = 0.399208
Epoch 195
Validation prc-auc = 0.402715
Epoch 196
Validation prc-auc = 0.380990
Epoch 197
Validation prc-auc = 0.371767
Epoch 198
Validation prc-auc = 0.345282
Epoch 199
Loss = 4.9646e-02, PNorm = 26.1560, GNorm = 1.0283, lr_0 = 7.1977e-04
Validation prc-auc = 0.357865
Epoch 200
Validation prc-auc = 0.358031
Epoch 201
Validation prc-auc = 0.387626
Epoch 202
Validation prc-auc = 0.388365
Epoch 203
Validation prc-auc = 0.394495
Epoch 204
Loss = 5.5215e-02, PNorm = 26.2274, GNorm = 0.7161, lr_0 = 7.1362e-04
Validation prc-auc = 0.394514
Epoch 205
Validation prc-auc = 0.393538
Epoch 206
Validation prc-auc = 0.400046
Epoch 207
Validation prc-auc = 0.410134
Epoch 208
Validation prc-auc = 0.415498
Epoch 209
Loss = 5.1861e-02, PNorm = 26.2895, GNorm = 0.4850, lr_0 = 7.0752e-04
Validation prc-auc = 0.421435
Epoch 210
Validation prc-auc = 0.394095
Epoch 211
Validation prc-auc = 0.402725
Epoch 212
Validation prc-auc = 0.398846
Epoch 213
Validation prc-auc = 0.391880
Epoch 214
Loss = 5.8401e-02, PNorm = 26.3449, GNorm = 0.8702, lr_0 = 7.0147e-04
Validation prc-auc = 0.383952
Epoch 215
Validation prc-auc = 0.332215
Epoch 216
Validation prc-auc = 0.327430
Epoch 217
Validation prc-auc = 0.327890
Epoch 218
Validation prc-auc = 0.324865
Epoch 219
Loss = 2.3163e-02, PNorm = 26.4031, GNorm = 0.2679, lr_0 = 6.9548e-04
Validation prc-auc = 0.316435
Epoch 220
Validation prc-auc = 0.321493
Epoch 221
Validation prc-auc = 0.329834
Epoch 222
Validation prc-auc = 0.387759
Epoch 223
Validation prc-auc = 0.393035
Epoch 224
Loss = 4.4158e-02, PNorm = 26.4630, GNorm = 1.2335, lr_0 = 6.8953e-04
Validation prc-auc = 0.401846
Epoch 225
Validation prc-auc = 0.417452
Epoch 226
Validation prc-auc = 0.416475
Epoch 227
Validation prc-auc = 0.415487
Epoch 228
Validation prc-auc = 0.409310
Epoch 229
Loss = 4.1684e-02, PNorm = 26.5140, GNorm = 0.2800, lr_0 = 6.8364e-04
Validation prc-auc = 0.396119
Epoch 230
Validation prc-auc = 0.390015
Epoch 231
Validation prc-auc = 0.383038
Epoch 232
Validation prc-auc = 0.372387
Epoch 233
Validation prc-auc = 0.315281
Epoch 234
Loss = 1.0710e-01, PNorm = 26.5662, GNorm = 1.1588, lr_0 = 6.7779e-04
Validation prc-auc = 0.313844
Epoch 235
Validation prc-auc = 0.316075
Epoch 236
Validation prc-auc = 0.333269
Epoch 237
Validation prc-auc = 0.343568
Epoch 238
Validation prc-auc = 0.335756
Epoch 239
Loss = 6.1177e-02, PNorm = 26.6227, GNorm = 1.6369, lr_0 = 6.7200e-04
Validation prc-auc = 0.315978
Epoch 240
Validation prc-auc = 0.330620
Epoch 241
Validation prc-auc = 0.338613
Epoch 242
Validation prc-auc = 0.348659
Epoch 243
Validation prc-auc = 0.336148
Epoch 244
Loss = 5.7566e-02, PNorm = 26.6811, GNorm = 1.5950, lr_0 = 6.6625e-04
Validation prc-auc = 0.319796
Epoch 245
Validation prc-auc = 0.314843
Epoch 246
Validation prc-auc = 0.310358
Epoch 247
Validation prc-auc = 0.390910
Epoch 248
Validation prc-auc = 0.398453
Epoch 249
Loss = 4.8539e-02, PNorm = 26.7493, GNorm = 0.7484, lr_0 = 6.6056e-04
Validation prc-auc = 0.407962
Epoch 250
Validation prc-auc = 0.403243
Epoch 251
Validation prc-auc = 0.408689
Epoch 252
Validation prc-auc = 0.401873
Epoch 253
Validation prc-auc = 0.402025
Epoch 254
Loss = 5.1154e-02, PNorm = 26.8177, GNorm = 0.7568, lr_0 = 6.5491e-04
Validation prc-auc = 0.400213
Epoch 255
Validation prc-auc = 0.405234
Epoch 256
Validation prc-auc = 0.403379
Epoch 257
Validation prc-auc = 0.401113
Epoch 258
Validation prc-auc = 0.413203
Epoch 259
Loss = 4.5478e-02, PNorm = 26.8770, GNorm = 1.6889, lr_0 = 6.4931e-04
Validation prc-auc = 0.385427
Epoch 260
Validation prc-auc = 0.379628
Epoch 261
Validation prc-auc = 0.378239
Epoch 262
Validation prc-auc = 0.373361
Epoch 263
Validation prc-auc = 0.373503
Epoch 264
Loss = 4.1162e-02, PNorm = 26.9256, GNorm = 0.2169, lr_0 = 6.4376e-04
Validation prc-auc = 0.375253
Epoch 265
Validation prc-auc = 0.375367
Epoch 266
Validation prc-auc = 0.371091
Epoch 267
Validation prc-auc = 0.377522
Epoch 268
Validation prc-auc = 0.384236
Epoch 269
Loss = 3.1989e-02, PNorm = 26.9701, GNorm = 0.7718, lr_0 = 6.3826e-04
Validation prc-auc = 0.378857
Epoch 270
Validation prc-auc = 0.379353
Epoch 271
Validation prc-auc = 0.369651
Epoch 272
Validation prc-auc = 0.357701
Epoch 273
Validation prc-auc = 0.357388
Epoch 274
Loss = 4.7949e-02, PNorm = 27.0096, GNorm = 1.0359, lr_0 = 6.3280e-04
Validation prc-auc = 0.374764
Epoch 275
Validation prc-auc = 0.381202
Epoch 276
Validation prc-auc = 0.388541
Epoch 277
Validation prc-auc = 0.389063
Epoch 278
Validation prc-auc = 0.380339
Epoch 279
Loss = 6.4844e-02, PNorm = 27.0536, GNorm = 1.1067, lr_0 = 6.2739e-04
Validation prc-auc = 0.321577
Epoch 280
Validation prc-auc = 0.321204
Epoch 281
Validation prc-auc = 0.393931
Epoch 282
Validation prc-auc = 0.341428
Epoch 283
Validation prc-auc = 0.346693
Epoch 284
Loss = 6.2012e-02, PNorm = 27.0997, GNorm = 1.0379, lr_0 = 6.2203e-04
Validation prc-auc = 0.390436
Epoch 285
Validation prc-auc = 0.385162
Epoch 286
Validation prc-auc = 0.367889
Epoch 287
Validation prc-auc = 0.372821
Epoch 288
Validation prc-auc = 0.395042
Epoch 289
Loss = 5.3054e-02, PNorm = 27.1551, GNorm = 1.0210, lr_0 = 6.1671e-04
Validation prc-auc = 0.392539
Epoch 290
Validation prc-auc = 0.392074
Epoch 291
Validation prc-auc = 0.395205
Epoch 292
Validation prc-auc = 0.388366
Epoch 293
Validation prc-auc = 0.391711
Epoch 294
Loss = 4.8225e-02, PNorm = 27.2028, GNorm = 1.1095, lr_0 = 6.1144e-04
Validation prc-auc = 0.386232
Epoch 295
Validation prc-auc = 0.386080
Epoch 296
Validation prc-auc = 0.383588
Epoch 297
Validation prc-auc = 0.369024
Epoch 298
Validation prc-auc = 0.370068
Epoch 299
Loss = 1.9813e-02, PNorm = 27.2484, GNorm = 0.5423, lr_0 = 6.0621e-04
Validation prc-auc = 0.369324
Model 0 best validation prc-auc = 0.542052 on epoch 12
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.531426
Ensemble test prc-auc = 0.531426
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.177775
Epoch 1
Validation prc-auc = 0.427476
Epoch 2
Validation prc-auc = 0.498237
Epoch 3
Validation prc-auc = 0.487713
Epoch 4
Loss = 7.5394e-01, PNorm = 22.4086, GNorm = 4.5558, lr_0 = 6.5000e-04
Validation prc-auc = 0.481319
Epoch 5
Validation prc-auc = 0.530806
Epoch 6
Validation prc-auc = 0.491956
Epoch 7
Validation prc-auc = 0.458316
Epoch 8
Validation prc-auc = 0.430143
Epoch 9
Loss = 3.7217e-01, PNorm = 22.4831, GNorm = 2.7615, lr_0 = 9.9743e-04
Validation prc-auc = 0.443193
Epoch 10
Validation prc-auc = 0.482829
Epoch 11
Validation prc-auc = 0.496739
Epoch 12
Validation prc-auc = 0.471173
Epoch 13
Validation prc-auc = 0.463143
Epoch 14
Loss = 3.5069e-01, PNorm = 22.5958, GNorm = 3.2036, lr_0 = 9.8890e-04
Validation prc-auc = 0.479782
Epoch 15
Validation prc-auc = 0.485478
Epoch 16
Validation prc-auc = 0.473243
Epoch 17
Validation prc-auc = 0.451985
Epoch 18
Validation prc-auc = 0.428748
Epoch 19
Loss = 2.7902e-01, PNorm = 22.7042, GNorm = 2.2322, lr_0 = 9.8045e-04
Validation prc-auc = 0.458682
Epoch 20
Validation prc-auc = 0.455353
Epoch 21
Validation prc-auc = 0.431652
Epoch 22
Validation prc-auc = 0.456354
Epoch 23
Validation prc-auc = 0.485014
Epoch 24
Loss = 2.2824e-01, PNorm = 22.8196, GNorm = 2.4696, lr_0 = 9.7207e-04
Validation prc-auc = 0.469168
Epoch 25
Validation prc-auc = 0.448251
Epoch 26
Validation prc-auc = 0.406923
Epoch 27
Validation prc-auc = 0.422299
Epoch 28
Validation prc-auc = 0.404998
Epoch 29
Loss = 2.8853e-01, PNorm = 22.9331, GNorm = 2.9506, lr_0 = 9.6376e-04
Validation prc-auc = 0.403344
Epoch 30
Validation prc-auc = 0.384818
Epoch 31
Validation prc-auc = 0.349318
Epoch 32
Validation prc-auc = 0.372987
Epoch 33
Validation prc-auc = 0.465574
Epoch 34
Loss = 2.5065e-01, PNorm = 23.0428, GNorm = 1.9465, lr_0 = 9.5552e-04
Validation prc-auc = 0.473996
Epoch 35
Validation prc-auc = 0.435853
Epoch 36
Validation prc-auc = 0.426882
Epoch 37
Validation prc-auc = 0.434157
Epoch 38
Validation prc-auc = 0.434605
Epoch 39
Loss = 1.9922e-01, PNorm = 23.1552, GNorm = 1.9812, lr_0 = 9.4735e-04
Validation prc-auc = 0.432970
Epoch 40
Validation prc-auc = 0.397205
Epoch 41
Validation prc-auc = 0.403833
Epoch 42
Validation prc-auc = 0.397432
Epoch 43
Validation prc-auc = 0.417897
Epoch 44
Loss = 1.6502e-01, PNorm = 23.2695, GNorm = 1.9452, lr_0 = 9.3925e-04
Validation prc-auc = 0.447169
Epoch 45
Validation prc-auc = 0.458040
Epoch 46
Validation prc-auc = 0.415988
Epoch 47
Validation prc-auc = 0.411803
Epoch 48
Validation prc-auc = 0.417453
Epoch 49
Loss = 1.4855e-01, PNorm = 23.3754, GNorm = 1.2147, lr_0 = 9.3122e-04
Validation prc-auc = 0.441365
Epoch 50
Validation prc-auc = 0.445870
Epoch 51
Validation prc-auc = 0.408644
Epoch 52
Validation prc-auc = 0.389877
Epoch 53
Validation prc-auc = 0.376778
Epoch 54
Loss = 2.0184e-01, PNorm = 23.4860, GNorm = 1.9409, lr_0 = 9.2326e-04
Validation prc-auc = 0.362793
Epoch 55
Validation prc-auc = 0.375311
Epoch 56
Validation prc-auc = 0.378565
Epoch 57
Validation prc-auc = 0.378628
Epoch 58
Validation prc-auc = 0.366475
Epoch 59
Loss = 2.1956e-01, PNorm = 23.5939, GNorm = 1.2209, lr_0 = 9.1537e-04
Validation prc-auc = 0.351908
Epoch 60
Validation prc-auc = 0.325919
Epoch 61
Validation prc-auc = 0.315339
Epoch 62
Validation prc-auc = 0.306653
Epoch 63
Validation prc-auc = 0.354011
Epoch 64
Loss = 1.7353e-01, PNorm = 23.7001, GNorm = 1.5670, lr_0 = 9.0754e-04
Validation prc-auc = 0.372555
Epoch 65
Validation prc-auc = 0.411302
Epoch 66
Validation prc-auc = 0.421039
Epoch 67
Validation prc-auc = 0.426914
Epoch 68
Validation prc-auc = 0.425291
Epoch 69
Loss = 1.3425e-01, PNorm = 23.8092, GNorm = 1.3465, lr_0 = 8.9978e-04
Validation prc-auc = 0.409178
Epoch 70
Validation prc-auc = 0.425986
Epoch 71
Validation prc-auc = 0.439238
Epoch 72
Validation prc-auc = 0.439327
Epoch 73
Validation prc-auc = 0.426029
Epoch 74
Loss = 2.2113e-01, PNorm = 23.9106, GNorm = 2.4876, lr_0 = 8.9209e-04
Validation prc-auc = 0.413420
Epoch 75
Validation prc-auc = 0.369645
Epoch 76
Validation prc-auc = 0.378738
Epoch 77
Validation prc-auc = 0.412897
Epoch 78
Validation prc-auc = 0.426384
Epoch 79
Loss = 1.2501e-01, PNorm = 24.0165, GNorm = 1.5844, lr_0 = 8.8447e-04
Validation prc-auc = 0.410854
Epoch 80
Validation prc-auc = 0.387093
Epoch 81
Validation prc-auc = 0.374993
Epoch 82
Validation prc-auc = 0.382711
Epoch 83
Validation prc-auc = 0.394479
Epoch 84
Loss = 1.9584e-01, PNorm = 24.1295, GNorm = 1.5548, lr_0 = 8.7691e-04
Validation prc-auc = 0.403415
Epoch 85
Validation prc-auc = 0.380976
Epoch 86
Validation prc-auc = 0.351806
Epoch 87
Validation prc-auc = 0.290946
Epoch 88
Validation prc-auc = 0.298255
Epoch 89
Loss = 1.3244e-01, PNorm = 24.2433, GNorm = 1.3901, lr_0 = 8.6941e-04
Validation prc-auc = 0.288429
Epoch 90
Validation prc-auc = 0.268536
Epoch 91
Validation prc-auc = 0.270008
Epoch 92
Validation prc-auc = 0.264821
Epoch 93
Validation prc-auc = 0.263139
Epoch 94
Loss = 1.2242e-01, PNorm = 24.3526, GNorm = 1.6999, lr_0 = 8.6198e-04
Validation prc-auc = 0.279213
Epoch 95
Validation prc-auc = 0.288124
Epoch 96
Validation prc-auc = 0.290631
Epoch 97
Validation prc-auc = 0.290482
Epoch 98
Validation prc-auc = 0.284663
Epoch 99
Loss = 9.3482e-02, PNorm = 24.4532, GNorm = 1.2432, lr_0 = 8.5461e-04
Validation prc-auc = 0.303237
Epoch 100
Validation prc-auc = 0.315659
Epoch 101
Validation prc-auc = 0.326967
Epoch 102
Validation prc-auc = 0.328224
Epoch 103
Validation prc-auc = 0.385335
Epoch 104
Loss = 1.0096e-01, PNorm = 24.5506, GNorm = 0.9984, lr_0 = 8.4730e-04
Validation prc-auc = 0.419969
Epoch 105
Validation prc-auc = 0.415760
Epoch 106
Validation prc-auc = 0.412681
Epoch 107
Validation prc-auc = 0.385049
Epoch 108
Validation prc-auc = 0.381327
Epoch 109
Loss = 7.9717e-02, PNorm = 24.6441, GNorm = 1.2585, lr_0 = 8.4006e-04
Validation prc-auc = 0.378509
Epoch 110
Validation prc-auc = 0.382463
Epoch 111
Validation prc-auc = 0.392006
Epoch 112
Validation prc-auc = 0.394171
Epoch 113
Validation prc-auc = 0.401291
Epoch 114
Loss = 1.2032e-01, PNorm = 24.7355, GNorm = 1.8434, lr_0 = 8.3288e-04
Validation prc-auc = 0.396513
Epoch 115
Validation prc-auc = 0.393828
Epoch 116
Validation prc-auc = 0.376836
Epoch 117
Validation prc-auc = 0.372251
Epoch 118
Validation prc-auc = 0.384891
Epoch 119
Loss = 1.2366e-01, PNorm = 24.8173, GNorm = 1.1793, lr_0 = 8.2576e-04
Validation prc-auc = 0.391098
Epoch 120
Validation prc-auc = 0.391024
Epoch 121
Validation prc-auc = 0.391369
Epoch 122
Validation prc-auc = 0.394229
Epoch 123
Validation prc-auc = 0.340528
Epoch 124
Loss = 1.1803e-01, PNorm = 24.9006, GNorm = 1.3779, lr_0 = 8.1870e-04
Validation prc-auc = 0.349308
Epoch 125
Validation prc-auc = 0.367682
Epoch 126
Validation prc-auc = 0.384588
Epoch 127
Validation prc-auc = 0.366509
Epoch 128
Validation prc-auc = 0.366156
Epoch 129
Loss = 9.6517e-02, PNorm = 24.9855, GNorm = 1.6288, lr_0 = 8.1170e-04
Validation prc-auc = 0.353563
Epoch 130
Validation prc-auc = 0.310370
Epoch 131
Validation prc-auc = 0.329840
Epoch 132
Validation prc-auc = 0.330348
Epoch 133
Validation prc-auc = 0.349419
Epoch 134
Loss = 1.4854e-01, PNorm = 25.0762, GNorm = 2.1935, lr_0 = 8.0476e-04
Validation prc-auc = 0.364150
Epoch 135
Validation prc-auc = 0.359708
Epoch 136
Validation prc-auc = 0.354771
Epoch 137
Validation prc-auc = 0.352009
Epoch 138
Validation prc-auc = 0.353545
Epoch 139
Loss = 9.1611e-02, PNorm = 25.1698, GNorm = 0.9004, lr_0 = 7.9788e-04
Validation prc-auc = 0.361711
Epoch 140
Validation prc-auc = 0.365416
Epoch 141
Validation prc-auc = 0.388770
Epoch 142
Validation prc-auc = 0.400711
Epoch 143
Validation prc-auc = 0.410431
Epoch 144
Loss = 8.0840e-02, PNorm = 25.2583, GNorm = 1.6077, lr_0 = 7.9106e-04
Validation prc-auc = 0.400793
Epoch 145
Validation prc-auc = 0.392478
Epoch 146
Validation prc-auc = 0.411244
Epoch 147
Validation prc-auc = 0.400874
Epoch 148
Validation prc-auc = 0.348828
Epoch 149
Loss = 6.8640e-02, PNorm = 25.3468, GNorm = 0.9052, lr_0 = 7.8430e-04
Validation prc-auc = 0.341890
Epoch 150
Validation prc-auc = 0.386793
Epoch 151
Validation prc-auc = 0.366211
Epoch 152
Validation prc-auc = 0.364315
Epoch 153
Validation prc-auc = 0.313527
Epoch 154
Loss = 9.7503e-02, PNorm = 25.4233, GNorm = 0.6290, lr_0 = 7.7759e-04
Validation prc-auc = 0.314601
Epoch 155
Validation prc-auc = 0.321049
Epoch 156
Validation prc-auc = 0.319846
Epoch 157
Validation prc-auc = 0.390009
Epoch 158
Validation prc-auc = 0.350366
Epoch 159
Loss = 9.0964e-02, PNorm = 25.4934, GNorm = 1.4940, lr_0 = 7.7095e-04
Validation prc-auc = 0.354685
Epoch 160
Validation prc-auc = 0.362755
Epoch 161
Validation prc-auc = 0.356288
Epoch 162
Validation prc-auc = 0.355565
Epoch 163
Validation prc-auc = 0.354626
Epoch 164
Loss = 1.6700e-01, PNorm = 25.5588, GNorm = 1.2310, lr_0 = 7.6436e-04
Validation prc-auc = 0.349448
Epoch 165
Validation prc-auc = 0.345517
Epoch 166
Validation prc-auc = 0.329990
Epoch 167
Validation prc-auc = 0.301755
Epoch 168
Validation prc-auc = 0.296995
Epoch 169
Loss = 9.0541e-02, PNorm = 25.6280, GNorm = 1.2107, lr_0 = 7.5782e-04
Validation prc-auc = 0.326897
Epoch 170
Validation prc-auc = 0.340017
Epoch 171
Validation prc-auc = 0.343265
Epoch 172
Validation prc-auc = 0.358300
Epoch 173
Validation prc-auc = 0.355498
Epoch 174
Loss = 3.6559e-02, PNorm = 25.7031, GNorm = 0.7485, lr_0 = 7.5134e-04
Validation prc-auc = 0.363902
Epoch 175
Validation prc-auc = 0.364389
Epoch 176
Validation prc-auc = 0.336901
Epoch 177
Validation prc-auc = 0.328104
Epoch 178
Validation prc-auc = 0.342501
Epoch 179
Loss = 1.0976e-01, PNorm = 25.7743, GNorm = 1.6170, lr_0 = 7.4492e-04
Validation prc-auc = 0.346879
Epoch 180
Validation prc-auc = 0.353315
Epoch 181
Validation prc-auc = 0.361511
Epoch 182
Validation prc-auc = 0.330315
Epoch 183
Validation prc-auc = 0.322309
Epoch 184
Loss = 1.0276e-01, PNorm = 25.8521, GNorm = 1.9467, lr_0 = 7.3855e-04
Validation prc-auc = 0.319332
Epoch 185
Validation prc-auc = 0.334311
Epoch 186
Validation prc-auc = 0.354319
Epoch 187
Validation prc-auc = 0.362525
Epoch 188
Validation prc-auc = 0.365625
Epoch 189
Loss = 5.9132e-02, PNorm = 25.9239, GNorm = 0.7642, lr_0 = 7.3224e-04
Validation prc-auc = 0.359711
Epoch 190
Validation prc-auc = 0.407508
Epoch 191
Validation prc-auc = 0.406154
Epoch 192
Validation prc-auc = 0.410228
Epoch 193
Validation prc-auc = 0.426463
Epoch 194
Loss = 1.0254e-01, PNorm = 26.0003, GNorm = 2.2354, lr_0 = 7.2598e-04
Validation prc-auc = 0.419424
Epoch 195
Validation prc-auc = 0.413968
Epoch 196
Validation prc-auc = 0.400109
Epoch 197
Validation prc-auc = 0.396469
Epoch 198
Validation prc-auc = 0.386747
Epoch 199
Loss = 1.1577e-01, PNorm = 26.0767, GNorm = 1.6403, lr_0 = 7.1977e-04
Validation prc-auc = 0.395100
Epoch 200
Validation prc-auc = 0.397788
Epoch 201
Validation prc-auc = 0.380012
Epoch 202
Validation prc-auc = 0.372514
Epoch 203
Validation prc-auc = 0.362338
Epoch 204
Loss = 1.0174e-01, PNorm = 26.1553, GNorm = 1.4715, lr_0 = 7.1362e-04
Validation prc-auc = 0.364256
Epoch 205
Validation prc-auc = 0.374982
Epoch 206
Validation prc-auc = 0.379908
Epoch 207
Validation prc-auc = 0.388197
Epoch 208
Validation prc-auc = 0.382386
Epoch 209
Loss = 9.0358e-02, PNorm = 26.2324, GNorm = 1.3538, lr_0 = 7.0752e-04
Validation prc-auc = 0.384605
Epoch 210
Validation prc-auc = 0.393955
Epoch 211
Validation prc-auc = 0.375588
Epoch 212
Validation prc-auc = 0.355957
Epoch 213
Validation prc-auc = 0.346934
Epoch 214
Loss = 1.1871e-01, PNorm = 26.3049, GNorm = 1.4928, lr_0 = 7.0147e-04
Validation prc-auc = 0.345251
Epoch 215
Validation prc-auc = 0.358912
Epoch 216
Validation prc-auc = 0.362111
Epoch 217
Validation prc-auc = 0.346980
Epoch 218
Validation prc-auc = 0.367854
Epoch 219
Loss = 5.8711e-02, PNorm = 26.3809, GNorm = 0.3372, lr_0 = 6.9548e-04
Validation prc-auc = 0.330466
Epoch 220
Validation prc-auc = 0.352974
Epoch 221
Validation prc-auc = 0.356690
Epoch 222
Validation prc-auc = 0.357861
Epoch 223
Validation prc-auc = 0.358308
Epoch 224
Loss = 9.2708e-02, PNorm = 26.4499, GNorm = 2.0108, lr_0 = 6.8953e-04
Validation prc-auc = 0.355320
Epoch 225
Validation prc-auc = 0.353895
Epoch 226
Validation prc-auc = 0.350845
Epoch 227
Validation prc-auc = 0.348845
Epoch 228
Validation prc-auc = 0.360103
Epoch 229
Loss = 4.4771e-02, PNorm = 26.5048, GNorm = 1.1103, lr_0 = 6.8364e-04
Validation prc-auc = 0.361864
Epoch 230
Validation prc-auc = 0.417379
Epoch 231
Validation prc-auc = 0.420992
Epoch 232
Validation prc-auc = 0.419340
Epoch 233
Validation prc-auc = 0.418650
Epoch 234
Loss = 3.2815e-02, PNorm = 26.5575, GNorm = 0.5960, lr_0 = 6.7779e-04
Validation prc-auc = 0.421480
Epoch 235
Validation prc-auc = 0.419784
Epoch 236
Validation prc-auc = 0.419822
Epoch 237
Validation prc-auc = 0.417372
Epoch 238
Validation prc-auc = 0.417242
Epoch 239
Loss = 6.9573e-02, PNorm = 26.6133, GNorm = 0.6795, lr_0 = 6.7200e-04
Validation prc-auc = 0.366516
Epoch 240
Validation prc-auc = 0.365705
Epoch 241
Validation prc-auc = 0.361041
Epoch 242
Validation prc-auc = 0.334831
Epoch 243
Validation prc-auc = 0.332002
Epoch 244
Loss = 7.9799e-02, PNorm = 26.6681, GNorm = 1.2974, lr_0 = 6.6625e-04
Validation prc-auc = 0.325302
Epoch 245
Validation prc-auc = 0.313968
Epoch 246
Validation prc-auc = 0.328371
Epoch 247
Validation prc-auc = 0.330910
Epoch 248
Validation prc-auc = 0.338455
Epoch 249
Loss = 3.5441e-02, PNorm = 26.7197, GNorm = 0.2133, lr_0 = 6.6056e-04
Validation prc-auc = 0.350362
Epoch 250
Validation prc-auc = 0.350999
Epoch 251
Validation prc-auc = 0.430302
Epoch 252
Validation prc-auc = 0.435440
Epoch 253
Validation prc-auc = 0.438305
Epoch 254
Loss = 4.2127e-02, PNorm = 26.7690, GNorm = 0.5198, lr_0 = 6.5491e-04
Validation prc-auc = 0.433564
Epoch 255
Validation prc-auc = 0.420500
Epoch 256
Validation prc-auc = 0.421219
Epoch 257
Validation prc-auc = 0.420427
Epoch 258
Validation prc-auc = 0.422292
Epoch 259
Loss = 5.7284e-02, PNorm = 26.8198, GNorm = 0.8252, lr_0 = 6.4931e-04
Validation prc-auc = 0.427336
Epoch 260
Validation prc-auc = 0.442717
Epoch 261
Validation prc-auc = 0.440986
Epoch 262
Validation prc-auc = 0.438811
Epoch 263
Validation prc-auc = 0.431659
Epoch 264
Loss = 6.9044e-02, PNorm = 26.8769, GNorm = 1.8219, lr_0 = 6.4376e-04
Validation prc-auc = 0.427360
Epoch 265
Validation prc-auc = 0.427965
Epoch 266
Validation prc-auc = 0.414364
Epoch 267
Validation prc-auc = 0.411457
Epoch 268
Validation prc-auc = 0.411299
Epoch 269
Loss = 2.3588e-02, PNorm = 26.9289, GNorm = 0.4907, lr_0 = 6.3826e-04
Validation prc-auc = 0.411516
Epoch 270
Validation prc-auc = 0.415791
Epoch 271
Validation prc-auc = 0.428527
Epoch 272
Validation prc-auc = 0.453020
Epoch 273
Validation prc-auc = 0.450104
Epoch 274
Loss = 4.7856e-02, PNorm = 26.9692, GNorm = 0.6632, lr_0 = 6.3280e-04
Validation prc-auc = 0.444698
Epoch 275
Validation prc-auc = 0.448092
Epoch 276
Validation prc-auc = 0.444696
Epoch 277
Validation prc-auc = 0.427737
Epoch 278
Validation prc-auc = 0.423470
Epoch 279
Loss = 3.0925e-02, PNorm = 27.0114, GNorm = 0.3135, lr_0 = 6.2739e-04
Validation prc-auc = 0.424041
Epoch 280
Validation prc-auc = 0.413915
Epoch 281
Validation prc-auc = 0.415956
Epoch 282
Validation prc-auc = 0.412511
Epoch 283
Validation prc-auc = 0.414102
Epoch 284
Loss = 6.4634e-02, PNorm = 27.0572, GNorm = 1.0789, lr_0 = 6.2203e-04
Validation prc-auc = 0.417475
Epoch 285
Validation prc-auc = 0.433208
Epoch 286
Validation prc-auc = 0.432813
Epoch 287
Validation prc-auc = 0.426843
Epoch 288
Validation prc-auc = 0.421194
Epoch 289
Loss = 3.4086e-02, PNorm = 27.0991, GNorm = 0.4669, lr_0 = 6.1671e-04
Validation prc-auc = 0.412475
Epoch 290
Validation prc-auc = 0.403521
Epoch 291
Validation prc-auc = 0.399030
Epoch 292
Validation prc-auc = 0.389121
Epoch 293
Validation prc-auc = 0.383060
Epoch 294
Loss = 6.4537e-02, PNorm = 27.1468, GNorm = 1.5355, lr_0 = 6.1144e-04
Validation prc-auc = 0.382677
Epoch 295
Validation prc-auc = 0.364814
Epoch 296
Validation prc-auc = 0.375991
Epoch 297
Validation prc-auc = 0.389437
Epoch 298
Validation prc-auc = 0.405398
Epoch 299
Loss = 3.9947e-02, PNorm = 27.2007, GNorm = 0.2873, lr_0 = 6.0621e-04
Validation prc-auc = 0.400388
Model 0 best validation prc-auc = 0.530806 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.497034
Ensemble test prc-auc = 0.497034
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.185795
Epoch 1
Validation prc-auc = 0.475378
Epoch 2
Validation prc-auc = 0.515616
Epoch 3
Validation prc-auc = 0.493821
Epoch 4
Loss = 5.7279e-01, PNorm = 22.4083, GNorm = 4.0112, lr_0 = 6.5000e-04
Validation prc-auc = 0.465322
Epoch 5
Validation prc-auc = 0.500413
Epoch 6
Validation prc-auc = 0.491848
Epoch 7
Validation prc-auc = 0.448723
Epoch 8
Validation prc-auc = 0.436467
Epoch 9
Loss = 4.1920e-01, PNorm = 22.4900, GNorm = 4.5390, lr_0 = 9.9743e-04
Validation prc-auc = 0.425137
Epoch 10
Validation prc-auc = 0.426222
Epoch 11
Validation prc-auc = 0.449773
Epoch 12
Validation prc-auc = 0.444888
Epoch 13
Validation prc-auc = 0.449852
Epoch 14
Loss = 3.3546e-01, PNorm = 22.6110, GNorm = 1.2859, lr_0 = 9.8890e-04
Validation prc-auc = 0.450523
Epoch 15
Validation prc-auc = 0.451078
Epoch 16
Validation prc-auc = 0.458679
Epoch 17
Validation prc-auc = 0.464023
Epoch 18
Validation prc-auc = 0.448187
Epoch 19
Loss = 2.1637e-01, PNorm = 22.7284, GNorm = 1.7879, lr_0 = 9.8045e-04
Validation prc-auc = 0.435342
Epoch 20
Validation prc-auc = 0.434136
Epoch 21
Validation prc-auc = 0.421811
Epoch 22
Validation prc-auc = 0.410397
Epoch 23
Validation prc-auc = 0.394878
Epoch 24
Loss = 3.1266e-01, PNorm = 22.8396, GNorm = 1.9283, lr_0 = 9.7207e-04
Validation prc-auc = 0.417035
Epoch 25
Validation prc-auc = 0.427585
Epoch 26
Validation prc-auc = 0.406663
Epoch 27
Validation prc-auc = 0.391295
Epoch 28
Validation prc-auc = 0.372930
Epoch 29
Loss = 2.9946e-01, PNorm = 22.9483, GNorm = 2.0896, lr_0 = 9.6376e-04
Validation prc-auc = 0.347740
Epoch 30
Validation prc-auc = 0.337984
Epoch 31
Validation prc-auc = 0.366084
Epoch 32
Validation prc-auc = 0.394267
Epoch 33
Validation prc-auc = 0.421095
Epoch 34
Loss = 2.9312e-01, PNorm = 23.0625, GNorm = 1.5806, lr_0 = 9.5552e-04
Validation prc-auc = 0.464787
Epoch 35
Validation prc-auc = 0.455270
Epoch 36
Validation prc-auc = 0.440672
Epoch 37
Validation prc-auc = 0.430926
Epoch 38
Validation prc-auc = 0.447493
Epoch 39
Loss = 2.1297e-01, PNorm = 23.1733, GNorm = 2.6522, lr_0 = 9.4735e-04
Validation prc-auc = 0.459926
Epoch 40
Validation prc-auc = 0.424916
Epoch 41
Validation prc-auc = 0.417882
Epoch 42
Validation prc-auc = 0.438421
Epoch 43
Validation prc-auc = 0.460445
Epoch 44
Loss = 1.9343e-01, PNorm = 23.2825, GNorm = 1.4309, lr_0 = 9.3925e-04
Validation prc-auc = 0.469094
Epoch 45
Validation prc-auc = 0.441572
Epoch 46
Validation prc-auc = 0.427068
Epoch 47
Validation prc-auc = 0.423717
Epoch 48
Validation prc-auc = 0.421557
Epoch 49
Loss = 3.0941e-01, PNorm = 23.3928, GNorm = 4.2022, lr_0 = 9.3122e-04
Validation prc-auc = 0.412722
Epoch 50
Validation prc-auc = 0.389271
Epoch 51
Validation prc-auc = 0.376656
Epoch 52
Validation prc-auc = 0.366919
Epoch 53
Validation prc-auc = 0.360031
Epoch 54
Loss = 1.7709e-01, PNorm = 23.5038, GNorm = 2.7047, lr_0 = 9.2326e-04
Validation prc-auc = 0.358420
Epoch 55
Validation prc-auc = 0.365162
Epoch 56
Validation prc-auc = 0.382349
Epoch 57
Validation prc-auc = 0.427449
Epoch 58
Validation prc-auc = 0.443879
Epoch 59
Loss = 2.6062e-01, PNorm = 23.6186, GNorm = 2.0132, lr_0 = 9.1537e-04
Validation prc-auc = 0.442685
Epoch 60
Validation prc-auc = 0.354246
Epoch 61
Validation prc-auc = 0.332090
Epoch 62
Validation prc-auc = 0.327605
Epoch 63
Validation prc-auc = 0.328704
Epoch 64
Loss = 1.4165e-01, PNorm = 23.7282, GNorm = 1.8279, lr_0 = 9.0754e-04
Validation prc-auc = 0.317879
Epoch 65
Validation prc-auc = 0.324026
Epoch 66
Validation prc-auc = 0.335928
Epoch 67
Validation prc-auc = 0.333981
Epoch 68
Validation prc-auc = 0.338857
Epoch 69
Loss = 1.8853e-01, PNorm = 23.8413, GNorm = 1.2364, lr_0 = 8.9978e-04
Validation prc-auc = 0.358958
Epoch 70
Validation prc-auc = 0.362132
Epoch 71
Validation prc-auc = 0.353043
Epoch 72
Validation prc-auc = 0.353209
Epoch 73
Validation prc-auc = 0.341368
Epoch 74
Loss = 9.9976e-02, PNorm = 23.9445, GNorm = 0.6250, lr_0 = 8.9209e-04
Validation prc-auc = 0.345229
Epoch 75
Validation prc-auc = 0.344057
Epoch 76
Validation prc-auc = 0.348520
Epoch 77
Validation prc-auc = 0.327903
Epoch 78
Validation prc-auc = 0.308762
Epoch 79
Loss = 1.6963e-01, PNorm = 24.0373, GNorm = 2.1459, lr_0 = 8.8447e-04
Validation prc-auc = 0.311792
Epoch 80
Validation prc-auc = 0.343049
Epoch 81
Validation prc-auc = 0.366080
Epoch 82
Validation prc-auc = 0.379540
Epoch 83
Validation prc-auc = 0.363796
Epoch 84
Loss = 1.2879e-01, PNorm = 24.1378, GNorm = 1.3063, lr_0 = 8.7691e-04
Validation prc-auc = 0.343272
Epoch 85
Validation prc-auc = 0.348307
Epoch 86
Validation prc-auc = 0.358629
Epoch 87
Validation prc-auc = 0.378290
Epoch 88
Validation prc-auc = 0.369052
Epoch 89
Loss = 1.2928e-01, PNorm = 24.2312, GNorm = 0.6260, lr_0 = 8.6941e-04
Validation prc-auc = 0.347132
Epoch 90
Validation prc-auc = 0.329573
Epoch 91
Validation prc-auc = 0.325716
Epoch 92
Validation prc-auc = 0.322910
Epoch 93
Validation prc-auc = 0.321721
Epoch 94
Loss = 2.0245e-01, PNorm = 24.3315, GNorm = 1.8012, lr_0 = 8.6198e-04
Validation prc-auc = 0.338393
Epoch 95
Validation prc-auc = 0.334445
Epoch 96
Validation prc-auc = 0.339068
Epoch 97
Validation prc-auc = 0.385921
Epoch 98
Validation prc-auc = 0.381456
Epoch 99
Loss = 1.2779e-01, PNorm = 24.4290, GNorm = 0.7620, lr_0 = 8.5461e-04
Validation prc-auc = 0.374109
Epoch 100
Validation prc-auc = 0.380055
Epoch 101
Validation prc-auc = 0.347693
Epoch 102
Validation prc-auc = 0.357104
Epoch 103
Validation prc-auc = 0.362004
Epoch 104
Loss = 8.8686e-02, PNorm = 24.5297, GNorm = 1.1799, lr_0 = 8.4730e-04
Validation prc-auc = 0.347796
Epoch 105
Validation prc-auc = 0.347808
Epoch 106
Validation prc-auc = 0.353974
Epoch 107
Validation prc-auc = 0.352154
Epoch 108
Validation prc-auc = 0.366076
Epoch 109
Loss = 1.4799e-01, PNorm = 24.6211, GNorm = 1.7748, lr_0 = 8.4006e-04
Validation prc-auc = 0.346566
Epoch 110
Validation prc-auc = 0.330033
Epoch 111
Validation prc-auc = 0.314308
Epoch 112
Validation prc-auc = 0.316631
Epoch 113
Validation prc-auc = 0.329683
Epoch 114
Loss = 1.6603e-01, PNorm = 24.7197, GNorm = 1.6038, lr_0 = 8.3288e-04
Validation prc-auc = 0.362525
Epoch 115
Validation prc-auc = 0.377085
Epoch 116
Validation prc-auc = 0.386341
Epoch 117
Validation prc-auc = 0.427325
Epoch 118
Validation prc-auc = 0.420403
Epoch 119
Loss = 1.5136e-01, PNorm = 24.8223, GNorm = 1.9920, lr_0 = 8.2576e-04
Validation prc-auc = 0.433854
Epoch 120
Validation prc-auc = 0.433207
Epoch 121
Validation prc-auc = 0.431392
Epoch 122
Validation prc-auc = 0.378274
Epoch 123
Validation prc-auc = 0.374076
Epoch 124
Loss = 1.0290e-01, PNorm = 24.9149, GNorm = 1.1975, lr_0 = 8.1870e-04
Validation prc-auc = 0.365390
Epoch 125
Validation prc-auc = 0.363043
Epoch 126
Validation prc-auc = 0.357285
Epoch 127
Validation prc-auc = 0.362030
Epoch 128
Validation prc-auc = 0.355667
Epoch 129
Loss = 1.2005e-01, PNorm = 25.0063, GNorm = 1.9304, lr_0 = 8.1170e-04
Validation prc-auc = 0.348667
Epoch 130
Validation prc-auc = 0.344366
Epoch 131
Validation prc-auc = 0.323053
Epoch 132
Validation prc-auc = 0.325232
Epoch 133
Validation prc-auc = 0.337183
Epoch 134
Loss = 3.8942e-02, PNorm = 25.1009, GNorm = 0.4916, lr_0 = 8.0476e-04
Validation prc-auc = 0.351913
Epoch 135
Validation prc-auc = 0.358345
Epoch 136
Validation prc-auc = 0.358426
Epoch 137
Validation prc-auc = 0.354862
Epoch 138
Validation prc-auc = 0.354099
Epoch 139
Loss = 4.7277e-02, PNorm = 25.1784, GNorm = 0.4872, lr_0 = 7.9788e-04
Validation prc-auc = 0.343153
Epoch 140
Validation prc-auc = 0.337520
Epoch 141
Validation prc-auc = 0.389812
Epoch 142
Validation prc-auc = 0.394035
Epoch 143
Validation prc-auc = 0.402581
Epoch 144
Loss = 1.0485e-01, PNorm = 25.2564, GNorm = 0.9894, lr_0 = 7.9106e-04
Validation prc-auc = 0.407073
Epoch 145
Validation prc-auc = 0.403445
Epoch 146
Validation prc-auc = 0.410000
Epoch 147
Validation prc-auc = 0.418750
Epoch 148
Validation prc-auc = 0.429410
Epoch 149
Loss = 7.8546e-02, PNorm = 25.3331, GNorm = 1.6549, lr_0 = 7.8430e-04
Validation prc-auc = 0.412808
Epoch 150
Validation prc-auc = 0.393679
Epoch 151
Validation prc-auc = 0.378513
Epoch 152
Validation prc-auc = 0.379217
Epoch 153
Validation prc-auc = 0.388731
Epoch 154
Loss = 4.8690e-02, PNorm = 25.4126, GNorm = 0.5900, lr_0 = 7.7759e-04
Validation prc-auc = 0.394149
Epoch 155
Validation prc-auc = 0.396519
Epoch 156
Validation prc-auc = 0.400138
Epoch 157
Validation prc-auc = 0.397776
Epoch 158
Validation prc-auc = 0.408407
Epoch 159
Loss = 1.0530e-01, PNorm = 25.4921, GNorm = 1.3525, lr_0 = 7.7095e-04
Validation prc-auc = 0.398883
Epoch 160
Validation prc-auc = 0.391623
Epoch 161
Validation prc-auc = 0.405814
Epoch 162
Validation prc-auc = 0.409539
Epoch 163
Validation prc-auc = 0.413183
Epoch 164
Loss = 9.1246e-02, PNorm = 25.5698, GNorm = 1.6945, lr_0 = 7.6436e-04
Validation prc-auc = 0.415561
Epoch 165
Validation prc-auc = 0.414112
Epoch 166
Validation prc-auc = 0.415735
Epoch 167
Validation prc-auc = 0.406771
Epoch 168
Validation prc-auc = 0.405695
Epoch 169
Loss = 9.1480e-02, PNorm = 25.6396, GNorm = 0.4291, lr_0 = 7.5782e-04
Validation prc-auc = 0.402857
Epoch 170
Validation prc-auc = 0.397994
Epoch 171
Validation prc-auc = 0.391230
Epoch 172
Validation prc-auc = 0.385649
Epoch 173
Validation prc-auc = 0.411912
Epoch 174
Loss = 7.6100e-02, PNorm = 25.7053, GNorm = 2.2652, lr_0 = 7.5134e-04
Validation prc-auc = 0.437524
Epoch 175
Validation prc-auc = 0.414347
Epoch 176
Validation prc-auc = 0.406942
Epoch 177
Validation prc-auc = 0.410231
Epoch 178
Validation prc-auc = 0.408234
Epoch 179
Loss = 7.7074e-02, PNorm = 25.7805, GNorm = 1.0414, lr_0 = 7.4492e-04
Validation prc-auc = 0.419862
Epoch 180
Validation prc-auc = 0.357663
Epoch 181
Validation prc-auc = 0.355245
Epoch 182
Validation prc-auc = 0.343687
Epoch 183
Validation prc-auc = 0.317491
Epoch 184
Loss = 1.4078e-01, PNorm = 25.8606, GNorm = 2.2106, lr_0 = 7.3855e-04
Validation prc-auc = 0.309811
Epoch 185
Validation prc-auc = 0.289884
Epoch 186
Validation prc-auc = 0.284694
Epoch 187
Validation prc-auc = 0.297399
Epoch 188
Validation prc-auc = 0.313908
Epoch 189
Loss = 8.2511e-02, PNorm = 25.9416, GNorm = 0.9502, lr_0 = 7.3224e-04
Validation prc-auc = 0.333515
Epoch 190
Validation prc-auc = 0.335401
Epoch 191
Validation prc-auc = 0.338535
Epoch 192
Validation prc-auc = 0.378659
Epoch 193
Validation prc-auc = 0.380761
Epoch 194
Loss = 8.6802e-02, PNorm = 26.0126, GNorm = 0.7514, lr_0 = 7.2598e-04
Validation prc-auc = 0.393848
Epoch 195
Validation prc-auc = 0.361782
Epoch 196
Validation prc-auc = 0.352006
Epoch 197
Validation prc-auc = 0.340499
Epoch 198
Validation prc-auc = 0.317231
Epoch 199
Loss = 5.3803e-02, PNorm = 26.0745, GNorm = 0.6018, lr_0 = 7.1977e-04
Validation prc-auc = 0.308902
Epoch 200
Validation prc-auc = 0.299142
Epoch 201
Validation prc-auc = 0.302658
Epoch 202
Validation prc-auc = 0.320795
Epoch 203
Validation prc-auc = 0.337465
Epoch 204
Loss = 1.2960e-01, PNorm = 26.1393, GNorm = 2.3299, lr_0 = 7.1362e-04
Validation prc-auc = 0.342935
Epoch 205
Validation prc-auc = 0.335303
Epoch 206
Validation prc-auc = 0.386187
Epoch 207
Validation prc-auc = 0.390777
Epoch 208
Validation prc-auc = 0.386533
Epoch 209
Loss = 2.1512e-02, PNorm = 26.2146, GNorm = 0.4672, lr_0 = 7.0752e-04
Validation prc-auc = 0.399346
Epoch 210
Validation prc-auc = 0.348775
Epoch 211
Validation prc-auc = 0.341041
Epoch 212
Validation prc-auc = 0.390054
Epoch 213
Validation prc-auc = 0.353349
Epoch 214
Loss = 1.4742e-01, PNorm = 26.2925, GNorm = 2.6611, lr_0 = 7.0147e-04
Validation prc-auc = 0.360436
Epoch 215
Validation prc-auc = 0.379616
Epoch 216
Validation prc-auc = 0.390454
Epoch 217
Validation prc-auc = 0.389270
Epoch 218
Validation prc-auc = 0.371392
Epoch 219
Loss = 1.2503e-01, PNorm = 26.3732, GNorm = 1.2310, lr_0 = 6.9548e-04
Validation prc-auc = 0.378595
Epoch 220
Validation prc-auc = 0.382377
Epoch 221
Validation prc-auc = 0.381893
Epoch 222
Validation prc-auc = 0.366022
Epoch 223
Validation prc-auc = 0.367567
Epoch 224
Loss = 6.1759e-02, PNorm = 26.4533, GNorm = 0.6081, lr_0 = 6.8953e-04
Validation prc-auc = 0.368482
Epoch 225
Validation prc-auc = 0.365823
Epoch 226
Validation prc-auc = 0.365303
Epoch 227
Validation prc-auc = 0.364445
Epoch 228
Validation prc-auc = 0.362443
Epoch 229
Loss = 4.5744e-02, PNorm = 26.5174, GNorm = 0.4127, lr_0 = 6.8364e-04
Validation prc-auc = 0.361747
Epoch 230
Validation prc-auc = 0.359886
Epoch 231
Validation prc-auc = 0.360337
Epoch 232
Validation prc-auc = 0.357660
Epoch 233
Validation prc-auc = 0.354708
Epoch 234
Loss = 4.5498e-02, PNorm = 26.5783, GNorm = 0.1653, lr_0 = 6.7779e-04
Validation prc-auc = 0.355945
Epoch 235
Validation prc-auc = 0.342986
Epoch 236
Validation prc-auc = 0.341616
Epoch 237
Validation prc-auc = 0.340719
Epoch 238
Validation prc-auc = 0.342375
Epoch 239
Loss = 3.9035e-02, PNorm = 26.6307, GNorm = 0.6157, lr_0 = 6.7200e-04
Validation prc-auc = 0.350653
Epoch 240
Validation prc-auc = 0.349235
Epoch 241
Validation prc-auc = 0.327808
Epoch 242
Validation prc-auc = 0.328334
Epoch 243
Validation prc-auc = 0.322370
Epoch 244
Loss = 7.8074e-02, PNorm = 26.6783, GNorm = 1.0238, lr_0 = 6.6625e-04
Validation prc-auc = 0.329398
Epoch 245
Validation prc-auc = 0.328032
Epoch 246
Validation prc-auc = 0.378285
Epoch 247
Validation prc-auc = 0.346152
Epoch 248
Validation prc-auc = 0.346190
Epoch 249
Loss = 7.2107e-02, PNorm = 26.7266, GNorm = 1.6691, lr_0 = 6.6056e-04
Validation prc-auc = 0.348450
Epoch 250
Validation prc-auc = 0.353619
Epoch 251
Validation prc-auc = 0.362888
Epoch 252
Validation prc-auc = 0.365037
Epoch 253
Validation prc-auc = 0.358755
Epoch 254
Loss = 5.3461e-02, PNorm = 26.7771, GNorm = 1.0572, lr_0 = 6.5491e-04
Validation prc-auc = 0.338069
Epoch 255
Validation prc-auc = 0.350600
Epoch 256
Validation prc-auc = 0.363077
Epoch 257
Validation prc-auc = 0.370785
Epoch 258
Validation prc-auc = 0.377302
Epoch 259
Loss = 6.9385e-02, PNorm = 26.8278, GNorm = 0.8793, lr_0 = 6.4931e-04
Validation prc-auc = 0.375962
Epoch 260
Validation prc-auc = 0.372327
Epoch 261
Validation prc-auc = 0.371250
Epoch 262
Validation prc-auc = 0.363562
Epoch 263
Validation prc-auc = 0.376065
Epoch 264
Loss = 3.8795e-02, PNorm = 26.8763, GNorm = 1.4374, lr_0 = 6.4376e-04
Validation prc-auc = 0.373095
Epoch 265
Validation prc-auc = 0.374526
Epoch 266
Validation prc-auc = 0.371867
Epoch 267
Validation prc-auc = 0.376532
Epoch 268
Validation prc-auc = 0.341140
Epoch 269
Loss = 5.0589e-02, PNorm = 26.9246, GNorm = 1.0217, lr_0 = 6.3826e-04
Validation prc-auc = 0.355561
Epoch 270
Validation prc-auc = 0.359619
Epoch 271
Validation prc-auc = 0.364508
Epoch 272
Validation prc-auc = 0.362403
Epoch 273
Validation prc-auc = 0.348275
Epoch 274
Loss = 3.7788e-02, PNorm = 26.9705, GNorm = 0.5705, lr_0 = 6.3280e-04
Validation prc-auc = 0.341294
Epoch 275
Validation prc-auc = 0.345192
Epoch 276
Validation prc-auc = 0.357912
Epoch 277
Validation prc-auc = 0.360845
Epoch 278
Validation prc-auc = 0.360954
Epoch 279
Loss = 5.3705e-02, PNorm = 27.0160, GNorm = 0.8576, lr_0 = 6.2739e-04
Validation prc-auc = 0.361911
Epoch 280
Validation prc-auc = 0.367138
Epoch 281
Validation prc-auc = 0.361939
Epoch 282
Validation prc-auc = 0.354892
Epoch 283
Validation prc-auc = 0.352241
Epoch 284
Loss = 3.8912e-02, PNorm = 27.0646, GNorm = 0.3852, lr_0 = 6.2203e-04
Validation prc-auc = 0.350938
Epoch 285
Validation prc-auc = 0.349881
Epoch 286
Validation prc-auc = 0.348855
Epoch 287
Validation prc-auc = 0.350467
Epoch 288
Validation prc-auc = 0.350979
Epoch 289
Loss = 3.0713e-02, PNorm = 27.1126, GNorm = 0.7076, lr_0 = 6.1671e-04
Validation prc-auc = 0.351368
Epoch 290
Validation prc-auc = 0.348803
Epoch 291
Validation prc-auc = 0.340652
Epoch 292
Validation prc-auc = 0.343979
Epoch 293
Validation prc-auc = 0.344662
Epoch 294
Loss = 6.1829e-02, PNorm = 27.1566, GNorm = 0.7551, lr_0 = 6.1144e-04
Validation prc-auc = 0.342642
Epoch 295
Validation prc-auc = 0.345314
Epoch 296
Validation prc-auc = 0.347781
Epoch 297
Validation prc-auc = 0.358271
Epoch 298
Validation prc-auc = 0.358271
Epoch 299
Loss = 2.4383e-02, PNorm = 27.2026, GNorm = 0.3878, lr_0 = 6.0621e-04
Validation prc-auc = 0.359500
Model 0 best validation prc-auc = 0.515616 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.447126
Ensemble test prc-auc = 0.447126
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1500, out_features=1, bias=True)
  )
)
Number of parameters = 453,001
Moving model to cuda
Epoch 0
Validation prc-auc = 0.177720
Epoch 1
Validation prc-auc = 0.450409
Epoch 2
Validation prc-auc = 0.531571
Epoch 3
Validation prc-auc = 0.474515
Epoch 4
Loss = 6.4435e-01, PNorm = 22.4081, GNorm = 4.6798, lr_0 = 6.5000e-04
Validation prc-auc = 0.427036
Epoch 5
Validation prc-auc = 0.483564
Epoch 6
Validation prc-auc = 0.506293
Epoch 7
Validation prc-auc = 0.485856
Epoch 8
Validation prc-auc = 0.481724
Epoch 9
Loss = 3.2312e-01, PNorm = 22.4820, GNorm = 2.9082, lr_0 = 9.9743e-04
Validation prc-auc = 0.446720
Epoch 10
Validation prc-auc = 0.476028
Epoch 11
Validation prc-auc = 0.494567
Epoch 12
Validation prc-auc = 0.511107
Epoch 13
Validation prc-auc = 0.497150
Epoch 14
Loss = 2.7397e-01, PNorm = 22.5897, GNorm = 1.5041, lr_0 = 9.8890e-04
Validation prc-auc = 0.484062
Epoch 15
Validation prc-auc = 0.493316
Epoch 16
Validation prc-auc = 0.485748
Epoch 17
Validation prc-auc = 0.481928
Epoch 18
Validation prc-auc = 0.437794
Epoch 19
Loss = 2.9826e-01, PNorm = 22.7070, GNorm = 1.3376, lr_0 = 9.8045e-04
Validation prc-auc = 0.422594
Epoch 20
Validation prc-auc = 0.416914
Epoch 21
Validation prc-auc = 0.393992
Epoch 22
Validation prc-auc = 0.403917
Epoch 23
Validation prc-auc = 0.405707
Epoch 24
Loss = 2.7001e-01, PNorm = 22.8240, GNorm = 1.7632, lr_0 = 9.7207e-04
Validation prc-auc = 0.404391
Epoch 25
Validation prc-auc = 0.420525
Epoch 26
Validation prc-auc = 0.429600
Epoch 27
Validation prc-auc = 0.435392
Epoch 28
Validation prc-auc = 0.438088
Epoch 29
Loss = 2.7024e-01, PNorm = 22.9404, GNorm = 2.1017, lr_0 = 9.6376e-04
Validation prc-auc = 0.442527
Epoch 30
Validation prc-auc = 0.417871
Epoch 31
Validation prc-auc = 0.427457
Epoch 32
Validation prc-auc = 0.423518
Epoch 33
Validation prc-auc = 0.413946
Epoch 34
Loss = 3.1579e-01, PNorm = 23.0474, GNorm = 3.6758, lr_0 = 9.5552e-04
Validation prc-auc = 0.401269
Epoch 35
Validation prc-auc = 0.348126
Epoch 36
Validation prc-auc = 0.354888
Epoch 37
Validation prc-auc = 0.357648
Epoch 38
Validation prc-auc = 0.358807
Epoch 39
Loss = 2.6106e-01, PNorm = 23.1608, GNorm = 1.7367, lr_0 = 9.4735e-04
Validation prc-auc = 0.361969
Epoch 40
Validation prc-auc = 0.369720
Epoch 41
Validation prc-auc = 0.413436
Epoch 42
Validation prc-auc = 0.413095
Epoch 43
Validation prc-auc = 0.433890
Epoch 44
Loss = 3.2557e-01, PNorm = 23.2861, GNorm = 2.6676, lr_0 = 9.3925e-04
Validation prc-auc = 0.432056
Epoch 45
Validation prc-auc = 0.375044
Epoch 46
Validation prc-auc = 0.404478
Epoch 47
Validation prc-auc = 0.361500
Epoch 48
Validation prc-auc = 0.351644
Epoch 49
Loss = 2.2462e-01, PNorm = 23.4107, GNorm = 1.7577, lr_0 = 9.3122e-04
Validation prc-auc = 0.358894
Epoch 50
Validation prc-auc = 0.375324
Epoch 51
Validation prc-auc = 0.367269
Epoch 52
Validation prc-auc = 0.358940
Epoch 53
Validation prc-auc = 0.360903
Epoch 54
Loss = 1.5046e-01, PNorm = 23.5361, GNorm = 2.2898, lr_0 = 9.2326e-04
Validation prc-auc = 0.426955
Epoch 55
Validation prc-auc = 0.441398
Epoch 56
Validation prc-auc = 0.429947
Epoch 57
Validation prc-auc = 0.377897
Epoch 58
Validation prc-auc = 0.372085
Epoch 59
Loss = 2.4769e-01, PNorm = 23.6539, GNorm = 4.2207, lr_0 = 9.1537e-04
Validation prc-auc = 0.404537
Epoch 60
Validation prc-auc = 0.423305
Epoch 61
Validation prc-auc = 0.370244
Epoch 62
Validation prc-auc = 0.365665
Epoch 63
Validation prc-auc = 0.360009
Epoch 64
Loss = 2.4483e-01, PNorm = 23.7764, GNorm = 0.8887, lr_0 = 9.0754e-04
Validation prc-auc = 0.361677
Epoch 65
Validation prc-auc = 0.364389
Epoch 66
Validation prc-auc = 0.371769
Epoch 67
Validation prc-auc = 0.377410
Epoch 68
Validation prc-auc = 0.375167
Epoch 69
Loss = 1.2393e-01, PNorm = 23.8895, GNorm = 1.4296, lr_0 = 8.9978e-04
Validation prc-auc = 0.362444
Epoch 70
Validation prc-auc = 0.364934
Epoch 71
Validation prc-auc = 0.379040
Epoch 72
Validation prc-auc = 0.382571
Epoch 73
Validation prc-auc = 0.376078
Epoch 74
Loss = 1.0484e-01, PNorm = 23.9959, GNorm = 1.1660, lr_0 = 8.9209e-04
Validation prc-auc = 0.377856
Epoch 75
Validation prc-auc = 0.388669
Epoch 76
Validation prc-auc = 0.391857
Epoch 77
Validation prc-auc = 0.390811
Epoch 78
Validation prc-auc = 0.363926
Epoch 79
Loss = 1.3147e-01, PNorm = 24.0977, GNorm = 1.0055, lr_0 = 8.8447e-04
Validation prc-auc = 0.339505
Epoch 80
Validation prc-auc = 0.338926
Epoch 81
Validation prc-auc = 0.352470
Epoch 82
Validation prc-auc = 0.357181
Epoch 83
Validation prc-auc = 0.366801
Epoch 84
Loss = 1.1234e-01, PNorm = 24.1995, GNorm = 0.6531, lr_0 = 8.7691e-04
Validation prc-auc = 0.362551
Epoch 85
Validation prc-auc = 0.360884
Epoch 86
Validation prc-auc = 0.353647
Epoch 87
Validation prc-auc = 0.355445
Epoch 88
Validation prc-auc = 0.354026
Epoch 89
Loss = 1.4430e-01, PNorm = 24.2899, GNorm = 1.7695, lr_0 = 8.6941e-04
Validation prc-auc = 0.358363
Epoch 90
Validation prc-auc = 0.363546
Epoch 91
Validation prc-auc = 0.364118
Epoch 92
Validation prc-auc = 0.359106
Epoch 93
Validation prc-auc = 0.363064
Epoch 94
Loss = 7.1876e-02, PNorm = 24.3841, GNorm = 0.5163, lr_0 = 8.6198e-04
Validation prc-auc = 0.376676
Epoch 95
Validation prc-auc = 0.375888
Epoch 96
Validation prc-auc = 0.366584
Epoch 97
Validation prc-auc = 0.361811
Epoch 98
Validation prc-auc = 0.356704
Epoch 99
Loss = 1.1304e-01, PNorm = 24.4732, GNorm = 1.9424, lr_0 = 8.5461e-04
Validation prc-auc = 0.360600
Epoch 100
Validation prc-auc = 0.362200
Epoch 101
Validation prc-auc = 0.356149
Epoch 102
Validation prc-auc = 0.364316
Epoch 103
Validation prc-auc = 0.378998
Epoch 104
Loss = 1.0524e-01, PNorm = 24.5622, GNorm = 1.6976, lr_0 = 8.4730e-04
Validation prc-auc = 0.381988
Epoch 105
Validation prc-auc = 0.369268
Epoch 106
Validation prc-auc = 0.422245
Epoch 107
Validation prc-auc = 0.422032
Epoch 108
Validation prc-auc = 0.432048
Epoch 109
Loss = 1.4892e-01, PNorm = 24.6547, GNorm = 1.6580, lr_0 = 8.4006e-04
Validation prc-auc = 0.464170
Epoch 110
Validation prc-auc = 0.451418
Epoch 111
Validation prc-auc = 0.429071
Epoch 112
Validation prc-auc = 0.416477
Epoch 113
Validation prc-auc = 0.421226
Epoch 114
Loss = 1.1214e-01, PNorm = 24.7579, GNorm = 1.7476, lr_0 = 8.3288e-04
Validation prc-auc = 0.419773
Epoch 115
Validation prc-auc = 0.419965
Epoch 116
Validation prc-auc = 0.425053
Epoch 117
Validation prc-auc = 0.429662
Epoch 118
Validation prc-auc = 0.423950
Epoch 119
Loss = 6.6446e-02, PNorm = 24.8556, GNorm = 0.9157, lr_0 = 8.2576e-04
Validation prc-auc = 0.403355
Epoch 120
Validation prc-auc = 0.402035
Epoch 121
Validation prc-auc = 0.406516
Epoch 122
Validation prc-auc = 0.405080
Epoch 123
Validation prc-auc = 0.404985
Epoch 124
Loss = 1.0895e-01, PNorm = 24.9400, GNorm = 1.0389, lr_0 = 8.1870e-04
Validation prc-auc = 0.374225
Epoch 125
Validation prc-auc = 0.353082
Epoch 126
Validation prc-auc = 0.360112
Epoch 127
Validation prc-auc = 0.386669
Epoch 128
Validation prc-auc = 0.411154
Epoch 129
Loss = 1.3552e-01, PNorm = 25.0282, GNorm = 2.5623, lr_0 = 8.1170e-04
Validation prc-auc = 0.409644
Epoch 130
Validation prc-auc = 0.410327
Epoch 131
Validation prc-auc = 0.392054
Epoch 132
Validation prc-auc = 0.389607
Epoch 133
Validation prc-auc = 0.416402
Epoch 134
Loss = 7.9728e-02, PNorm = 25.1245, GNorm = 1.3203, lr_0 = 8.0476e-04
Validation prc-auc = 0.372099
Epoch 135
Validation prc-auc = 0.368823
Epoch 136
Validation prc-auc = 0.415621
Epoch 137
Validation prc-auc = 0.448623
Epoch 138
Validation prc-auc = 0.432688
Epoch 139
Loss = 6.5492e-02, PNorm = 25.2061, GNorm = 0.4178, lr_0 = 7.9788e-04
Validation prc-auc = 0.437830
Epoch 140
Validation prc-auc = 0.442407
Epoch 141
Validation prc-auc = 0.443907
Epoch 142
Validation prc-auc = 0.428264
Epoch 143
Validation prc-auc = 0.395988
Epoch 144
Loss = 1.0502e-01, PNorm = 25.2850, GNorm = 1.3799, lr_0 = 7.9106e-04
Validation prc-auc = 0.393659
Epoch 145
Validation prc-auc = 0.391227
Epoch 146
Validation prc-auc = 0.384626
Epoch 147
Validation prc-auc = 0.354063
Epoch 148
Validation prc-auc = 0.353167
Epoch 149
Loss = 9.4374e-02, PNorm = 25.3673, GNorm = 0.8237, lr_0 = 7.8430e-04
Validation prc-auc = 0.350648
Epoch 150
Validation prc-auc = 0.337798
Epoch 151
Validation prc-auc = 0.322521
Epoch 152
Validation prc-auc = 0.316089
Epoch 153
Validation prc-auc = 0.310165
Epoch 154
Loss = 1.2839e-01, PNorm = 25.4402, GNorm = 1.2886, lr_0 = 7.7759e-04
Validation prc-auc = 0.321258
Epoch 155
Validation prc-auc = 0.324284
Epoch 156
Validation prc-auc = 0.330624
Epoch 157
Validation prc-auc = 0.388305
Epoch 158
Validation prc-auc = 0.411839
Epoch 159
Loss = 1.3409e-01, PNorm = 25.5151, GNorm = 2.8898, lr_0 = 7.7095e-04
Validation prc-auc = 0.435990
Epoch 160
Validation prc-auc = 0.473788
Epoch 161
Validation prc-auc = 0.433308
Epoch 162
Validation prc-auc = 0.381623
Epoch 163
Validation prc-auc = 0.373832
Epoch 164
Loss = 6.3054e-02, PNorm = 25.5870, GNorm = 1.1358, lr_0 = 7.6436e-04
Validation prc-auc = 0.369374
Epoch 165
Validation prc-auc = 0.384328
Epoch 166
Validation prc-auc = 0.387058
Epoch 167
Validation prc-auc = 0.384785
Epoch 168
Validation prc-auc = 0.381946
Epoch 169
Loss = 7.0721e-02, PNorm = 25.6542, GNorm = 1.1374, lr_0 = 7.5782e-04
Validation prc-auc = 0.381080
Epoch 170
Validation prc-auc = 0.378625
Epoch 171
Validation prc-auc = 0.376545
Epoch 172
Validation prc-auc = 0.369283
Epoch 173
Validation prc-auc = 0.356363
Epoch 174
Loss = 1.0648e-01, PNorm = 25.7166, GNorm = 0.6527, lr_0 = 7.5134e-04
Validation prc-auc = 0.368395
Epoch 175
Validation prc-auc = 0.371070
Epoch 176
Validation prc-auc = 0.371517
Epoch 177
Validation prc-auc = 0.377475
Epoch 178
Validation prc-auc = 0.359413
Epoch 179
Loss = 8.1881e-02, PNorm = 25.7848, GNorm = 1.5055, lr_0 = 7.4492e-04
Validation prc-auc = 0.358940
Epoch 180
Validation prc-auc = 0.360387
Epoch 181
Validation prc-auc = 0.352011
Epoch 182
Validation prc-auc = 0.353507
Epoch 183
Validation prc-auc = 0.353064
Epoch 184
Loss = 1.1976e-01, PNorm = 25.8462, GNorm = 1.6160, lr_0 = 7.3855e-04
Validation prc-auc = 0.369928
Epoch 185
Validation prc-auc = 0.347666
Epoch 186
Validation prc-auc = 0.331477
Epoch 187
Validation prc-auc = 0.326599
Epoch 188
Validation prc-auc = 0.330266
Epoch 189
Loss = 1.1585e-01, PNorm = 25.9084, GNorm = 0.3688, lr_0 = 7.3224e-04
Validation prc-auc = 0.359891
Epoch 190
Validation prc-auc = 0.360905
Epoch 191
Validation prc-auc = 0.363652
Epoch 192
Validation prc-auc = 0.361803
Epoch 193
Validation prc-auc = 0.351662
Epoch 194
Loss = 2.0529e-02, PNorm = 25.9794, GNorm = 0.4525, lr_0 = 7.2598e-04
Validation prc-auc = 0.348154
Epoch 195
Validation prc-auc = 0.356378
Epoch 196
Validation prc-auc = 0.421753
Epoch 197
Validation prc-auc = 0.424685
Epoch 198
Validation prc-auc = 0.420425
Epoch 199
Loss = 7.9128e-02, PNorm = 26.0465, GNorm = 1.0489, lr_0 = 7.1977e-04
Validation prc-auc = 0.420887
Epoch 200
Validation prc-auc = 0.422897
Epoch 201
Validation prc-auc = 0.423287
Epoch 202
Validation prc-auc = 0.425814
Epoch 203
Validation prc-auc = 0.432097
Epoch 204
Loss = 1.8031e-01, PNorm = 26.1112, GNorm = 0.8733, lr_0 = 7.1362e-04
Validation prc-auc = 0.377825
Epoch 205
Validation prc-auc = 0.382173
Epoch 206
Validation prc-auc = 0.362092
Epoch 207
Validation prc-auc = 0.353184
Epoch 208
Validation prc-auc = 0.353774
Epoch 209
Loss = 4.2864e-02, PNorm = 26.1721, GNorm = 0.9782, lr_0 = 7.0752e-04
Validation prc-auc = 0.350947
Epoch 210
Validation prc-auc = 0.339260
Epoch 211
Validation prc-auc = 0.362305
Epoch 212
Validation prc-auc = 0.342767
Epoch 213
Validation prc-auc = 0.337271
Epoch 214
Loss = 8.4663e-02, PNorm = 26.2307, GNorm = 0.9960, lr_0 = 7.0147e-04
Validation prc-auc = 0.335232
Epoch 215
Validation prc-auc = 0.336853
Epoch 216
Validation prc-auc = 0.349846
Epoch 217
Validation prc-auc = 0.350270
Epoch 218
Validation prc-auc = 0.351515
Epoch 219
Loss = 3.7813e-02, PNorm = 26.2920, GNorm = 0.4585, lr_0 = 6.9548e-04
Validation prc-auc = 0.400106
Epoch 220
Validation prc-auc = 0.400958
Epoch 221
Validation prc-auc = 0.401728
Epoch 222
Validation prc-auc = 0.401737
Epoch 223
Validation prc-auc = 0.407762
Epoch 224
Loss = 4.8953e-02, PNorm = 26.3495, GNorm = 0.9074, lr_0 = 6.8953e-04
Validation prc-auc = 0.402936
Epoch 225
Validation prc-auc = 0.407067
Epoch 226
Validation prc-auc = 0.402411
Epoch 227
Validation prc-auc = 0.392465
Epoch 228
Validation prc-auc = 0.387912
Epoch 229
Loss = 3.7506e-02, PNorm = 26.4151, GNorm = 1.2544, lr_0 = 6.8364e-04
Validation prc-auc = 0.381237
Epoch 230
Validation prc-auc = 0.393085
Epoch 231
Validation prc-auc = 0.404140
Epoch 232
Validation prc-auc = 0.397857
Epoch 233
Validation prc-auc = 0.349115
Epoch 234
Loss = 7.9543e-02, PNorm = 26.4834, GNorm = 1.3719, lr_0 = 6.7779e-04
Validation prc-auc = 0.347181
Epoch 235
Validation prc-auc = 0.354842
Epoch 236
Validation prc-auc = 0.348036
Epoch 237
Validation prc-auc = 0.336327
Epoch 238
Validation prc-auc = 0.389690
Epoch 239
Loss = 7.7633e-02, PNorm = 26.5540, GNorm = 1.9489, lr_0 = 6.7200e-04
Validation prc-auc = 0.382954
Epoch 240
Validation prc-auc = 0.331826
Epoch 241
Validation prc-auc = 0.331670
Epoch 242
Validation prc-auc = 0.330475
Epoch 243
Validation prc-auc = 0.369310
Epoch 244
Loss = 5.6608e-02, PNorm = 26.6256, GNorm = 0.6890, lr_0 = 6.6625e-04
Validation prc-auc = 0.367871
Epoch 245
Validation prc-auc = 0.367008
Epoch 246
Validation prc-auc = 0.371662
Epoch 247
Validation prc-auc = 0.367519
Epoch 248
Validation prc-auc = 0.394464
Epoch 249
Loss = 3.7531e-02, PNorm = 26.6873, GNorm = 0.3959, lr_0 = 6.6056e-04
Validation prc-auc = 0.411974
Epoch 250
Validation prc-auc = 0.413233
Epoch 251
Validation prc-auc = 0.426041
Epoch 252
Validation prc-auc = 0.426082
Epoch 253
Validation prc-auc = 0.426399
Epoch 254
Loss = 1.0780e-01, PNorm = 26.7484, GNorm = 0.7640, lr_0 = 6.5491e-04
Validation prc-auc = 0.429257
Epoch 255
Validation prc-auc = 0.425228
Epoch 256
Validation prc-auc = 0.400549
Epoch 257
Validation prc-auc = 0.395923
Epoch 258
Validation prc-auc = 0.372200
Epoch 259
Loss = 2.2717e-02, PNorm = 26.8156, GNorm = 0.4888, lr_0 = 6.4931e-04
Validation prc-auc = 0.379569
Epoch 260
Validation prc-auc = 0.381347
Epoch 261
Validation prc-auc = 0.381210
Epoch 262
Validation prc-auc = 0.383688
Epoch 263
Validation prc-auc = 0.395836
Epoch 264
Loss = 7.0269e-02, PNorm = 26.8751, GNorm = 1.0540, lr_0 = 6.4376e-04
Validation prc-auc = 0.396270
Epoch 265
Validation prc-auc = 0.397607
Epoch 266
Validation prc-auc = 0.347235
Epoch 267
Validation prc-auc = 0.359812
Epoch 268
Validation prc-auc = 0.352939
Epoch 269
Loss = 9.4929e-02, PNorm = 26.9333, GNorm = 1.5885, lr_0 = 6.3826e-04
Validation prc-auc = 0.349374
Epoch 270
Validation prc-auc = 0.341547
Epoch 271
Validation prc-auc = 0.333356
Epoch 272
Validation prc-auc = 0.334494
Epoch 273
Validation prc-auc = 0.341375
Epoch 274
Loss = 6.0752e-02, PNorm = 26.9998, GNorm = 0.8194, lr_0 = 6.3280e-04
Validation prc-auc = 0.334942
Epoch 275
Validation prc-auc = 0.337458
Epoch 276
Validation prc-auc = 0.379798
Epoch 277
Validation prc-auc = 0.375886
Epoch 278
Validation prc-auc = 0.373674
Epoch 279
Loss = 6.5362e-02, PNorm = 27.0570, GNorm = 0.8159, lr_0 = 6.2739e-04
Validation prc-auc = 0.381198
Epoch 280
Validation prc-auc = 0.390569
Epoch 281
Validation prc-auc = 0.397505
Epoch 282
Validation prc-auc = 0.395934
Epoch 283
Validation prc-auc = 0.398176
Epoch 284
Loss = 3.9166e-02, PNorm = 27.1094, GNorm = 0.1838, lr_0 = 6.2203e-04
Validation prc-auc = 0.398081
Epoch 285
Validation prc-auc = 0.396241
Epoch 286
Validation prc-auc = 0.356283
Epoch 287
Validation prc-auc = 0.357727
Epoch 288
Validation prc-auc = 0.359597
Epoch 289
Loss = 8.2087e-02, PNorm = 27.1666, GNorm = 0.8734, lr_0 = 6.1671e-04
Validation prc-auc = 0.358209
Epoch 290
Validation prc-auc = 0.384053
Epoch 291
Validation prc-auc = 0.358439
Epoch 292
Validation prc-auc = 0.358105
Epoch 293
Validation prc-auc = 0.359899
Epoch 294
Loss = 9.6565e-02, PNorm = 27.2214, GNorm = 1.2457, lr_0 = 6.1144e-04
Validation prc-auc = 0.364017
Epoch 295
Validation prc-auc = 0.366954
Epoch 296
Validation prc-auc = 0.421630
Epoch 297
Validation prc-auc = 0.421463
Epoch 298
Validation prc-auc = 0.411968
Epoch 299
Loss = 1.8657e-02, PNorm = 27.2696, GNorm = 0.4043, lr_0 = 6.0621e-04
Validation prc-auc = 0.407787
Model 0 best validation prc-auc = 0.531571 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.537977
Ensemble test prc-auc = 0.537977
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.534180
	Seed 1 ==> test prc-auc = 0.513363
	Seed 2 ==> test prc-auc = 0.514669
	Seed 3 ==> test prc-auc = 0.363502
	Seed 4 ==> test prc-auc = 0.517837
	Seed 5 ==> test prc-auc = 0.529420
	Seed 6 ==> test prc-auc = 0.531426
	Seed 7 ==> test prc-auc = 0.497034
	Seed 8 ==> test prc-auc = 0.447126
	Seed 9 ==> test prc-auc = 0.537977
Overall test prc-auc = 0.498653 +/- 0.051569
Elapsed time = 0:03:51
